retrievium

CC(=C)[C@H]1CC[C@]2([C@H]1[C@H]3CC[C@@H]4[C@]5(CC[C@@H](C([C@@H]5CC[C@]4([C@@]3(CC2)C)C)(C)C)O)C)C(=O)[O-]

Smile Properties
Property	Value
Temperature	298.15
Wave Function / DFT	RHF
SMILES	CC(=C)[C@H]1CC[C@]2([C@H]1[C@H]3CC[C@@H]4[C@]5(CC[C@@H](C([C@@H]5CC[C@]4([C@@]3(CC2)C)C)(C)C)O)C)C(=O)[O-]
Molar mass	455.35252
Pressure	1
Basis set	6-31G(d)
HOMO-LUMO gap	12.90571
Number of basis functions	589
Zero Point Vibrational Energy	0.779509
InChI	InChI=1/C30H47O3/c1-18(2)19-10-15-30(25(32)33)17-16-28(6)20(24(19)30)8-9-22-27(5)13-12-23(31)26(3,4)21(27)11-14-29(22,28)7/h19-24,31H,1,8-17H2,2-7H3/t19-,20-,21+,22-,23+,24-,27+,28-,29-,30+/m1/s1
Number of occupied orbitals	126
Energy at 0K	-1387.203275
Input SMILES	CC(=C)[C@H]1CC[C@]2([C@H]1[C@H]1CC[C@H]3[C@@]([C@]1(C)CC2)(C)CC[C@@H]1[C@]3(C)CC[C@@H](C1(C)C)O)C(=O)[O-]
Number of orbitals	589
Number of virtual orbitals	463
Standard InChI	InChI=1S/C30H47O3/c1-18(2)19-10-15-30(25(32)33)17-16-28(6)20(24(19)30)8-9-22-27(5)13-12-23(31)26(3,4)21(27)11-14-29(22,28)7/h19-24,31H,1,8-17H2,2-7H3/t19-,20-,21+,22-,23+,24-,27+,28-,29-,30+/m1/s1
Total Energy	-1387.173531
Entropy	2.903102D-04
Number of imaginary frequencies	0
Enthalpy	-1387.172587
Standard InChI Key	InChIKey=VAJAWIQYQMTUBA-SILQXMKOSA-N
Final Isomeric SMILES	CC(=C)[C@H]1CC[C@@]2(CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]12)[C]([O])[O]
SMILES	CC(=C)[C@H]1CC[C@]2([C@H]1[C@H]1CC[C@H]3[C@@]([C@]1(C)CC2)(C)CC[C@@H]1[C@]3(C)CC[C@@H](C1(C)C)O)[C]([O])[O]
Gibbs energy	-1387.259143
Thermal correction to Energy	0.809253
Thermal correction to Enthalpy	0.810197
Thermal correction to Gibbs energy	0.723641