inchi
stringlengths
17
86
smiles
stringlengths
1
28
rotational_constant_a
float64
0
620k
rotational_constant_b
float64
0.34
438
rotational_constant_c
float64
0.33
283
dipole_moment
float64
0
29.6
polarizability
float64
6.31
197
homo
float64
-0.43
-0.1
lumo
float64
-0.18
0.19
gap
float64
0.02
0.62
r2
float64
19
3.37k
zero_point_energy
float64
0.02
0.27
u0
float64
-714.57
-40.48
u298
float64
-714.56
-40.48
h298
float64
-714.56
-40.48
g298
float64
-714.6
-40.5
heat_capacity
float64
6
47
InChI=1S/CH4/h1H4
C
157.7118
157.70997
157.70699
0
13.21
-0.3877
0.1171
0.5048
35.3641
0.044749
-40.47893
-40.476062
-40.475117
-40.498597
6.469
InChI=1S/H3N/h1H3
N
293.60975
293.54111
191.39397
1.6256
9.46
-0.257
0.0829
0.3399
26.1563
0.034358
-56.525887
-56.523026
-56.522082
-56.544961
6.316
InChI=1S/H2O/h1H2
O
799.58812
437.90386
282.94545
1.8511
6.31
-0.2928
0.0687
0.3615
19.0002
0.021375
-76.404702
-76.401867
-76.400922
-76.422349
6.002
InChI=1S/C2H2/c1-2/h1-2H
C#C
0
35.610036
35.610036
0
16.28
-0.2845
0.0506
0.3351
59.5248
0.026841
-77.308427
-77.305527
-77.304583
-77.327429
8.574
InChI=1S/CHN/c1-2/h1H
C#N
0
44.593883
44.593883
2.8937
12.99
-0.3604
0.0191
0.3796
48.7476
0.016601
-93.411888
-93.40937
-93.408425
-93.431246
6.278
InChI=1S/CH2O/c1-2/h1H2
C=O
285.48839
38.9823
34.29892
2.1089
14.18
-0.267
-0.0406
0.2263
59.9891
0.026603
-114.483613
-114.480746
-114.479802
-114.505268
6.413
InChI=1S/C2H6/c1-2/h1-2H3
CC
80.46225
19.90649
19.90633
0
23.95
-0.3385
0.1041
0.4426
109.5031
0.074542
-79.764152
-79.760666
-79.759722
-79.787269
10.098
InChI=1S/CH4O/c1-2/h2H,1H3
CO
127.83497
24.85872
23.97872
1.5258
16.97
-0.2653
0.0784
0.3437
83.794
0.051208
-115.679136
-115.675816
-115.674872
-115.701876
8.751
InChI=1S/C3H4/c1-3-2/h1H,2H3
CC#C
160.28041
8.59323
8.59321
0.7156
28.78
-0.2609
0.0613
0.3222
177.1963
0.05541
-116.609549
-116.60555
-116.604606
-116.633775
12.482
InChI=1S/C2H3N/c1-2-3/h1H3
CC#N
159.03567
9.22327
9.22324
3.8266
24.45
-0.3264
0.0376
0.364
160.7223
0.045286
-132.71815
-132.714563
-132.713619
-132.742149
10.287
InChI=1S/C2H4O/c1-2-3/h2H,1H3
CC=O
57.22434
10.11122
9.07368
2.5682
25.11
-0.254
-0.0198
0.2342
166.9728
0.055355
-153.787612
-153.783728
-153.782784
-153.812518
11.219
InChI=1S/CH3NO/c2-1-3/h1H,(H2,2,3)
NC=O
73.8472
11.34793
9.83639
3.7286
21.57
-0.2543
0.0302
0.2845
145.3078
0.045279
-169.860788
-169.856903
-169.855958
-169.885594
10.89
InChI=1S/C3H8/c1-3-2/h3H2,1-2H3
CCC
29.45018
8.37701
7.42076
0.0597
34.75
-0.323
0.0949
0.4179
227.1361
0.103182
-119.052475
-119.047927
-119.046983
-119.078157
14.84
InChI=1S/C2H6O/c1-2-3/h3H,2H2,1H3
CCO
35.09545
9.3686
8.1497
1.4131
27.87
-0.2619
0.0798
0.3417
193.1659
0.079754
-154.972731
-154.968412
-154.967467
-154.998148
13.546
InChI=1S/C2H6O/c1-3-2/h1-2H3
COC
39.37691
10.04033
8.90353
1.1502
28.13
-0.2525
0.091
0.3435
187.1015
0.079534
-154.960361
-154.956045
-154.9551
-154.985747
12.934
InChI=1S/C3H6/c1-2-3-1/h1-3H2
C1CC1
20.15852
20.15302
12.5891
0.0005
30.82
-0.2888
0.1042
0.393
155.8145
0.081231
-117.824798
-117.821426
-117.820482
-117.849087
11.041
InChI=1S/C2H4O/c1-2-3-1/h1-2H2
C1CO1
25.77385
22.12109
14.18066
1.7675
24.04
-0.2682
0.1042
0.3724
129.891
0.057289
-153.742562
-153.73941
-153.738466
-153.766642
9.176
InChI=1S/C3H6O/c1-3(2)4/h1-2H3
CC(C)=O
10.12193
8.49011
4.89615
2.7362
35.53
-0.2431
-0.0087
0.2344
292.4367
0.083382
-193.08834
-193.082969
-193.082024
-193.116476
16.893
InChI=1S/C2H5NO/c1-2(3)4/h1H3,(H2,3,4)
CC(N)=O
10.78886
9.27509
5.14977
3.6367
31.83
-0.2436
0.0347
0.2783
267.6148
0.07319
-209.159302
-209.15402
-209.153076
-209.187468
16.561
InChI=1S/CH4N2O/c2-1(3)4/h(H4,2,3,4)
NC(N)=O
11.1475
10.36388
5.42091
3.4869
28.07
-0.2495
0.0556
0.3051
244.2308
0.063824
-225.221461
-225.217075
-225.216131
-225.247724
15.292
InChI=1S/C4H10/c1-4(2)3/h4H,1-3H3
CC(C)C
7.75166
7.74847
4.48668
0.0897
45.46
-0.3167
0.0843
0.401
355.0621
0.131146
-158.342346
-158.336603
-158.335658
-158.370016
20.273
InChI=1S/C3H8O/c1-3(2)4/h3-4H,1-2H3
CC(C)O
8.67553
8.00568
4.75542
1.4259
38.58
-0.2612
0.074
0.3351
318.3721
0.107673
-194.267232
-194.261748
-194.260804
-194.294663
19.052
InChI=1S/C4H2/c1-3-4-2/h1-2H
C#CC#C
0
4.425973
4.425973
0
38.52
-0.2599
-0.0214
0.2386
278.6264
0.037354
-153.459846
-153.455442
-153.454498
-153.482621
15.312
InChI=1S/C3HN/c1-2-3-4/h1H
C#CC#N
0
4.579322
4.579322
3.792
32.66
-0.3102
-0.0543
0.2559
260.1896
0.027259
-169.557758
-169.553764
-169.55282
-169.581024
12.93
InChI=1S/C2N2/c3-1-2-4
N#CC#N
0
4.73269
4.73269
0.0023
27.7
-0.3696
-0.0926
0.277
242.9308
0.015951
-185.648533
-185.644825
-185.64388
-185.667652
10.398
InChI=1S/C3H2O/c1-2-3-4/h1,3H
O=CC#C
68.5171
4.8345
4.51586
2.7824
31.14
-0.2777
-0.0735
0.2042
268.3921
0.037208
-190.624631
-190.620363
-190.619419
-190.650543
13.049
InChI=1S/C2HNO/c3-1-2-4/h2H
O=CC#N
67.88408
5.00823
4.66413
2.3112
26.25
-0.3166
-0.11
0.2066
251.0007
0.02654
-206.721858
-206.717875
-206.716931
-206.747625
11.329
InChI=1S/C2H2O2/c3-1-2-4/h1-2H
O=CC=O
56.25048
4.77441
4.40088
0.002
26.12
-0.2668
-0.1113
0.1555
266.8164
0.036943
-227.798785
-227.79457
-227.793626
-227.825074
12.147
InChI=1S/C4H6/c1-3-4-2/h1-2H3
CC#CC
80.28766
3.3688
3.3688
0
42.32
-0.2412
0.0684
0.3096
400.2236
0.083896
-155.908941
-155.90318
-155.902236
-155.937641
17.447
InChI=1S/C4H6/c1-3-4-2/h1H,4H2,2H3
CCC#C
27.39459
4.53005
4.08342
0.7067
40.09
-0.2592
0.0566
0.3157
333.9589
0.084338
-155.897345
-155.892291
-155.891347
-155.924226
17.13
InChI=1S/C3H5N/c1-2-3-4/h2H2,1H3
CCC#N
28.0016
4.67752
4.21765
3.9233
35.38
-0.3213
0.034
0.3553
314.5335
0.07419
-172.006141
-172.001467
-172.000523
-172.032826
14.988
InChI=1S/C2H4N2/c3-1-2-4/h1,3H2
NCC#N
32.19893
4.76299
4.30696
4.4361
31.81
-0.2683
0.0173
0.2855
295.6635
0.063305
-188.042067
-188.037478
-188.036534
-188.06863
14.488
InChI=1S/C3H4O/c1-2-3-4/h1,4H,3H2
OCC#C
35.11615
4.66117
4.22354
1.7211
33.1
-0.2595
0.0277
0.2872
300.0993
0.060632
-191.810916
-191.806025
-191.805081
-191.837634
15.855
InChI=1S/C2H3NO/c3-1-2-4/h4H,2H2
OCC#N
35.93172
4.83443
4.37827
4.6788
28.56
-0.3018
0.0022
0.3039
280.6659
0.050262
-207.916786
-207.912215
-207.911271
-207.943384
13.845
InChI=1S/C3H6O/c1-2-3-4/h3H,2H2,1H3
CCC=O
26.14564
4.2893
4.12773
2.6741
35.83
-0.25
-0.0205
0.2295
333.3276
0.084175
-193.075202
-193.070116
-193.069171
-193.102798
15.954
InChI=1S/C2H5NO/c1-3-2-4/h2H,1H3,(H,3,4)
CNC=O
19.98749
6.11589
4.82584
3.7071
32.78
-0.2516
0.0335
0.2851
279.7863
0.074166
-209.144909
-209.139976
-209.139032
-209.172305
15.058
InChI=1S/C2H4O2/c1-4-2-3/h2H,1H3
COC=O
48.62351
4.67298
4.38187
3.92
29.47
-0.2814
0.0074
0.2888
293.917
0.061327
-229.013797
-229.009003
-229.008059
-229.041086
13.885
InChI=1S/C2H4O2/c3-1-2-4/h1,4H,2H2
OCC=O
36.49282
4.31175
4.04493
1.7341
28.53
-0.2537
-0.0341
0.2196
303.8129
0.060508
-228.992613
-228.987769
-228.986825
-229.019918
14.78
InChI=1S/C4H10/c1-3-4-2/h3-4H2,1-2H3
CCCC
23.44662
3.60588
3.38683
0
45.71
-0.317
0.0937
0.4107
426.2996
0.131708
-158.340943
-158.33517
-158.334226
-158.36894
19.668
InChI=1S/C3H8O/c1-2-3-4/h4H,2-3H2,1H3
CCCO
26.59789
3.79186
3.53779
1.3402
38.61
-0.2619
0.081
0.3429
382.8628
0.108241
-194.261089
-194.255495
-194.254551
-194.28893
18.431
InChI=1S/C3H8O/c1-3-4-2/h3H2,1-2H3
CCOC
28.29567
4.14901
3.88349
1.0363
39.34
-0.2503
0.0925
0.3428
368.9331
0.107895
-194.254127
-194.248585
-194.247641
-194.281899
17.888
InChI=1S/C2H6O2/c3-1-2-4/h3-4H,1-2H2
OCCO
14.79671
5.6956
4.58846
0.0075
31.42
-0.2594
0.0584
0.3179
297.8398
0.085172
-230.183076
-230.177723
-230.176779
-230.211195
16.837
InChI=1S/C4H8/c1-4-2-3-4/h4H,2-3H2,1H3
CC1CC1
15.61472
6.31363
5.54514
0.1136
41.96
-0.2727
0.1012
0.3738
298.6061
0.109284
-157.116735
-157.11209
-157.111146
-157.143262
16.49
InChI=1S/C3H6O/c1-3-2-4-3/h3H,2H2,1H3/t3-/m0/s1
CC1CO1
18.21931
6.63877
5.92459
1.812
35.01
-0.2633
0.1052
0.3685
267.2979
0.085275
-193.039603
-193.035186
-193.034242
-193.065979
14.764
InChI=1S/C3H7N/c1-4-2-3-4/h2-3H2,1H3
CN1CC1
16.58914
7.18798
6.11415
1.1353
39.02
-0.2304
0.0968
0.3271
270.5508
0.097671
-173.147782
-173.143343
-173.142399
-173.174073
15.298
InChI=1S/C3H6O/c4-3-1-2-3/h3-4H,1-2H2
OC1CC1
16.79477
6.71015
5.86781
1.3894
34.64
-0.239
0.0775
0.3166
263.966
0.085106
-193.034988
-193.030356
-193.029411
-193.061689
15.679
InChI=1S/C4H8/c1-2-4-3-1/h1-4H2
C1CCC1
10.66107
10.66107
6.30452
0
41.83
-0.2982
0.0956
0.3938
268.4432
0.110511
-157.115484
-157.111322
-157.110378
-157.141657
14.696
InChI=1S/C3H6O/c1-2-4-3-1/h1-3H2
C1COC1
12.06545
11.77731
6.71997
1.7978
34.56
-0.2424
0.0859
0.3283
236.9759
0.086675
-193.034094
-193.029968
-193.029024
-193.060777
12.915
InChI=1S/C3H7NO/c1-3(2)4-5/h5H,1-2H3
CC(C)=NO
8.63483
4.11977
2.88825
0.6875
45.37
-0.2392
0.0192
0.2584
452.5112
0.100501
-248.375248
-248.368823
-248.367879
-248.405354
21.616
InChI=1S/C4H5N/c1-2-4-5-3-1/h1-5H
N1C=CC=C1
9.17136
9.04195
4.5531
1.8689
43.14
-0.2029
0.0499
0.2528
303.9808
0.082433
-210.101789
-210.097816
-210.096872
-210.12818
14.821
InChI=1S/C3H4N2/c1-2-5-3-4-1/h1-3H,(H,4,5)
N1C=CN=C1
9.77329
9.41192
4.7946
3.6193
39.13
-0.2253
0.0332
0.2585
283.6817
0.071145
-226.160842
-226.157088
-226.156144
-226.187104
13.371
InChI=1S/C4H4O/c1-2-4-5-3-1/h1-4H
O1C=CC=C1
9.50228
9.29497
4.69874
0.5571
39.2
-0.2246
0.0199
0.2445
289.005
0.069883
-229.969129
-229.965414
-229.96447
-229.995393
13.358
InChI=1S/C3H3NO/c1-2-5-3-4-1/h1-3H
O1C=CN=C1
10.10926
9.69372
4.94857
1.5081
35.17
-0.2509
0.001
0.2519
269.2444
0.058593
-246.02915
-246.025614
-246.024669
-246.055309
12.04
InChI=1S/C5H12/c1-5(2,3)4/h1-4H3
CC(C)(C)C
4.4178
4.41753
4.41717
0.0003
56.01
-0.3145
0.0737
0.3882
486.2719
0.158836
-197.632222
-197.625241
-197.624297
-197.661411
26.084
InChI=1S/C4H10O/c1-4(2,3)5/h5H,1-3H3
CC(C)(C)O
4.69474
4.66938
4.47909
1.384
49.04
-0.2601
0.0664
0.3265
449.0573
0.134977
-233.560626
-233.553779
-233.552834
-233.589759
25.128
InChI=1S/C4H4O/c1-3-4(2)5/h1H,2H3
CC(=O)C#C
10.21876
4.04324
2.94978
2.8579
42.02
-0.2654
-0.0575
0.2079
416.7799
0.065175
-229.927277
-229.921622
-229.920677
-229.955843
18.723
InChI=1S/C3H3NO/c1-3(5)2-4/h1H3
CC(=O)C#N
10.16063
4.15847
3.0056
3.3351
37.08
-0.3007
-0.0889
0.2118
397.7757
0.05451
-246.027383
-246.022024
-246.02108
-246.055769
16.963
InChI=1S/C2H3N3/c3-1-2(4)5/h(H3,4,5)
NC(=N)C#N
10.68423
4.3198
3.07993
5.1815
38.31
-0.2739
-0.0438
0.2301
384.5574
0.056619
-242.19573
-242.190591
-242.189646
-242.223513
17.465
InChI=1S/C3H3NO/c1-2-3(4)5/h1H,(H2,4,5)
NC(=O)C#C
11.40916
4.14704
3.0415
3.7167
38.29
-0.2629
-0.0277
0.2352
390.4619
0.054731
-245.997884
-245.992256
-245.991312
-246.026404
18.527
InChI=1S/C3H4O2/c1-3(5)2-4/h2H,1H3
CC(=O)C=O
9.08854
4.42607
3.03169
0.9461
36.51
-0.2538
-0.0964
0.1574
399.222
0.064992
-267.10335
-267.097658
-267.096714
-267.132534
17.806
InChI=1S/C2H4N2O/c3-2(4)1-5/h1H,(H3,3,4)
NC(=N)C=O
10.08927
4.54115
3.13487
2.7707
38.09
-0.2561
-0.064
0.192
384.4827
0.067668
-263.278851
-263.273589
-263.272645
-263.306835
17.972
InChI=1S/C2H3NO2/c3-2(5)1-4/h1H,(H2,3,5)
NC(=O)C=O
10.84211
4.27948
3.06837
5.1668
33.39
-0.2533
-0.0763
0.177
381.9882
0.054577
-283.16874
-283.163262
-283.162318
-283.197298
17.525
InChI=1S/C5H8/c1-4-5(2)3/h1,5H,2-3H3
CC(C)C#C
7.92874
3.8272
2.82581
0.6578
51.2
-0.2589
0.0571
0.316
481.9854
0.112471
-195.186772
-195.180446
-195.179502
-195.215658
22.569
InChI=1S/C4H7N/c1-4(2)3-5/h4H,1-2H3
CC(C)C#N
7.90009
3.95466
2.88643
3.9512
46.23
-0.318
0.0365
0.3545
460.694
0.102281
-211.295796
-211.289821
-211.288877
-211.324525
20.467
InChI=1S/C3H6N2/c1-3(5)2-4/h3H,5H2,1H3/t3-/m1/s1
CC(N)C#N
8.30095
3.97615
2.93764
2.7429
42.87
-0.2704
0.0278
0.2983
440.0738
0.091554
-227.338075
-227.332253
-227.331309
-227.366638
19.946
InChI=1S/C4H6O/c1-3-4(2)5/h1,4-5H,2H3/t4-/m1/s1
CC(O)C#C
8.55919
3.89952
2.91869
1.3582
44.03
-0.2665
0.0336
0.3001
444.6452
0.088908
-231.108368
-231.102292
-231.101348
-231.137061
21.306
InChI=1S/C3H5NO/c1-3(5)2-4/h3,5H,1H3/t3-/m1/s1
CC(O)C#N
8.55908
4.01671
2.97882
3.269
39.28
-0.3051
0.0115
0.3166
424.3395
0.078602
-247.214861
-247.209162
-247.208218
-247.243338
19.252
InChI=1S/C4H8O/c1-4(2)3-5/h3-4H,1-2H3
CC(C)C=O
7.66289
3.70925
2.79937
2.6921
46.58
-0.2469
-0.0188
0.2281
482.0475
0.112328
-232.364952
-232.358577
-232.357633
-232.394589
21.434
InChI=1S/C3H6O2/c1-3(5)2-4/h2-3,5H,1H3/t3-/m1/s1
CC(O)C=O
8.31096
4.07963
2.92918
2.8354
39.16
-0.255
-0.0279
0.2271
432.1489
0.088443
-268.287661
-268.281505
-268.280561
-268.316982
20.344
InChI=1S/C3H7NO/c1-4(2)3-5/h3H,1-2H3
CN(C)C=O
8.9331
4.19405
2.96046
3.7163
44.42
-0.2424
0.0327
0.2751
441.85
0.10227
-248.430371
-248.424309
-248.423365
-248.459383
19.918
InChI=1S/C3H6O2/c1-3(5)2-4/h4H,2H2,1H3
CC(=O)CO
10.13982
3.81346
2.86965
2.9514
39.33
-0.2699
-0.0262
0.2437
440.1727
0.088924
-268.301176
-268.295084
-268.29414
-268.331307
19.824
InChI=1S/C4H8O/c1-3-4(2)5/h3H2,1-2H3
CCC(C)=O
9.55216
3.57844
2.7341
2.6168
46.19
-0.2423
-0.0072
0.2351
489.8518
0.112006
-232.377706
-232.371073
-232.370129
-232.408256
21.716
InChI=1S/C3H7NO/c1-2-3(4)5/h2H2,1H3,(H2,4,5)
CCC(N)=O
9.78802
3.78441
2.84416
3.499
42.54
-0.2438
0.0355
0.2793
457.447
0.101847
-248.448467
-248.441988
-248.441044
-248.478935
21.374
InChI=1S/C3H7NO/c1-3(5)4-2/h1-2H3,(H,4,5)
CNC(C)=O
10.01185
3.84195
2.87635
3.5402
43.61
-0.2418
0.0387
0.2805
458.9803
0.101735
-248.443503
-248.436899
-248.435955
-248.474272
20.967
InChI=1S/C2H6N2O/c1-4-2(3)5/h1H3,(H3,3,4,5)
CNC(N)=O
10.44045
4.04692
2.98547
3.5648
39.51
-0.2436
0.0599
0.3034
428.404
0.091713
-264.504487
-264.498452
-264.497508
-264.533633
20.274
InChI=1S/C3H7NO/c1-3(4)5-2/h4H,1-2H3
COC(C)=N
9.69683
4.1533
3.01703
1.1876
43.57
-0.2595
0.0352
0.2948
443.1687
0.102062
-248.416462
-248.410358
-248.409414
-248.445651
20.256
InChI=1S/C3H6O2/c1-3(4)5-2/h1-2H3
COC(C)=O
10.20392
4.16834
3.07281
1.7569
39.33
-0.2685
0.0174
0.2859
427.6606
0.089436
-268.32127
-268.315051
-268.314106
-268.351214
19.501
InChI=1S/C2H5NO2/c1-5-2(3)4/h1H3,(H2,3,4)
COC(N)=O
10.68182
4.39532
3.17969
2.329
35.5
-0.2669
0.0575
0.3244
398.5908
0.079271
-284.385189
-284.379361
-284.378417
-284.414085
19.084
InChI=1S/C2H5NO2/c3-2(5)1-4/h4H,1H2,(H2,3,5)
NC(=O)CO
10.20696
3.93135
2.9219
4.5676
35.87
-0.246
0.0273
0.2733
418.5967
0.078222
-284.360325
-284.354148
-284.353204
-284.390143
20.089
InChI=1S/C2H5NO2/c3-1-2(4)5/h1,3H2,(H,4,5)
[NH3+]CC([O-])=O
10.14389
4.0714
3.02223
5.3004
35.19
-0.2527
0.0208
0.2735
408.0279
0.080317
-284.372483
-284.367172
-284.366228
-284.40095
17.931
InChI=1S/C4H10O/c1-4(2)3-5/h4-5H,3H2,1-2H3
CC(C)CO
7.57282
3.5255
2.65861
1.3149
49.26
-0.2629
0.0789
0.3418
516.4357
0.136209
-233.551389
-233.544542
-233.543598
-233.581067
23.924
InChI=1S/C3H8O2/c1-3(5)2-4/h3-5H,2H2,1H3/t3-/m1/s1
CC(O)CO
6.6508
4.19317
3.39441
2.2854
42.01
-0.2597
0.0631
0.3228
438.3028
0.11345
-269.479234
-269.472993
-269.472049
-269.508213
22.072
InChI=1S/C5H12/c1-4-5(2)3/h5H,4H2,1-3H3
CCC(C)C
7.26511
3.32874
2.54491
0.0618
56.26
-0.3085
0.085
0.3934
565.8412
0.159632
-197.629387
-197.622325
-197.621381
-197.659365
25.169
InChI=1S/C4H10O/c1-3-4(2)5/h4-5H,3H2,1-2H3/t4-/m1/s1
CCC(C)O
8.11598
3.43678
2.66869
1.3894
49.45
-0.2617
0.0733
0.335
521.8605
0.136091
-233.555951
-233.549143
-233.548199
-233.585602
23.99
InChI=1S/C4H10O/c1-4(2)5-3/h4H,1-3H3
COC(C)C
7.55335
3.78323
2.80566
1.0758
49.8
-0.2476
0.086
0.3336
507.9614
0.135681
-233.545899
-233.539034
-233.53809
-233.57582
23.573
InChI=1S/C5H10/c1-5(2)3-4-5/h3-4H2,1-2H3
CC1(C)CC1
6.14183
5.17679
3.79297
0.1068
52.92
-0.2633
0.0893
0.3526
439.1643
0.137025
-196.409349
-196.403398
-196.402453
-196.437676
22.258
InChI=1S/C4H8O/c1-4(2)3-5-4/h3H2,1-2H3
CC1(C)CO1
6.49534
5.52329
3.9108
1.8235
45.7
-0.2596
0.091
0.3505
405.521
0.112851
-232.335768
-232.329981
-232.329037
-232.364091
20.719
InChI=1S/C4H8O/c1-4(5)2-3-4/h5H,2-3H2,1H3
CC1(O)CC1
6.57648
5.31603
3.98453
1.3822
45.85
-0.2494
0.0776
0.327
401.4888
0.113237
-232.33341
-232.327734
-232.32679
-232.36147
21.17
InChI=1S/C3H5NO/c4-3-1-2-5-3/h4H,1-2H2
N=C1CCO1
12.18399
5.1384
3.78868
2.5732
40.19
-0.263
0.0277
0.2907
352.0378
0.080558
-247.201165
-247.196699
-247.195755
-247.22841
15.51
InChI=1S/C4H6O/c5-4-2-1-3-4/h1-3H2
O=C1CCC1
10.79571
4.78732
3.54292
2.7119
42.77
-0.2415
-0.0194
0.2222
379.6371
0.090544
-231.15578
-231.150804
-231.149859
-231.184401
17.076
InChI=1S/C3H5NO/c5-3-1-2-4-3/h1-2H2,(H,4,5)
O=C1CCN1
12.23436
4.97895
3.70561
3.6671
39.73
-0.25
0.038
0.288
355.0934
0.080442
-247.225618
-247.220897
-247.219953
-247.253218
16.1
InChI=1S/C3H4O2/c4-3-1-2-5-3/h1-2H2
O=C1CCO1
12.44643
5.23328
3.86599
3.9339
35.4
-0.2788
0.0089
0.2878
336.0792
0.068574
-267.106213
-267.101929
-267.100985
-267.13332
14.483
InChI=1S/C3H5NO/c5-3-1-4-2-3/h4H,1-2H2
O=C1CNC1
11.54185
4.90368
3.63309
2.5257
39.34
-0.2437
-0.0258
0.2179
359.152
0.07965
-247.190194
-247.185543
-247.184599
-247.217688
16.083
InChI=1S/C3H4O2/c4-3-1-5-2-3/h1-2H2
O=C1COC1
12.18264
4.94228
3.68162
0.8477
35.94
-0.2647
-0.0352
0.2295
344.5473
0.066989
-267.068488
-267.063976
-267.063032
-267.095887
15.115
InChI=1S/C5H10/c1-5-3-2-4-5/h5H,2-4H2,1H3
CC1CCC1
9.63416
4.10254
3.28665
0.095
52.94
-0.2896
0.0927
0.3823
455.0215
0.138424
-196.407957
-196.40245
-196.401505
-196.436159
20.299
InChI=1S/C4H8O/c1-4-2-3-5-4/h4H,2-3H2,1H3/t4-/m0/s1
CC1CCO1
9.93129
4.56362
3.63704
1.6826
45.72
-0.241
0.0915
0.3325
407.6909
0.11459
-232.33123
-232.325877
-232.324933
-232.359589
18.582
InChI=1S/C4H8O/c1-4-2-5-3-4/h4H,2-3H2,1H3
CC1COC1
10.13697
4.32512
3.50912
1.8995
45.45
-0.2419
0.0814
0.3233
414.1575
0.114694
-232.325947
-232.320548
-232.319604
-232.354576
18.443
InChI=1S/C4H8O/c5-4-2-1-3-4/h4-5H,1-3H2
OC1CCC1
10.09703
4.26865
3.40487
1.4604
45.55
-0.256
0.0801
0.3361
413.9118
0.115063
-232.333258
-232.328097
-232.327153
-232.361103
19.023
InChI=1S/C3H6O2/c4-3-1-5-2-3/h3-4H,1-2H2
OC1COC1
10.85394
4.52867
3.62328
2.4158
38.58
-0.2465
0.0604
0.3069
374.4087
0.091005
-268.248371
-268.243234
-268.24229
-268.276572
17.344
InChI=1S/C5H10/c1-4-3-5(4)2/h4-5H,3H2,1-2H3/t4-,5+
CC1CC1C
7.14221
4.37083
3.30265
0.1023
52.92
-0.2632
0.094
0.3573
465.3301
0.137341
-196.406419
-196.40034
-196.399396
-196.435152
22.005