retrievium

CC1=C[C@H]2[C@@H](C[C@@H]3[C@@H]1[C@H](C[C@@]3(C)O)O)C(=C)C(=O)O2

Smile Properties
Property	Value
Temperature	298.15
Wave Function / DFT	RHF
SMILES	CC1=C[C@H]2[C@@H](C[C@@H]3[C@@H]1[C@H](C[C@@]3(C)O)O)C(=C)C(=O)O2
Molar mass	264.13616
Pressure	1
Basis set	6-31G(d)
HOMO-LUMO gap	12.38952
Number of basis functions	325
Zero Point Vibrational Energy	0.357005
InChI	InChI=1/C15H20O4/c1-7-4-12-9(8(2)14(17)19-12)5-10-13(7)11(16)6-15(10,3)18/h4,9-13,16,18H,2,5-6H2,1,3H3/t9-,10+,11-,12-,13+,15+/m0/s1
Number of occupied orbitals	71
Energy at 0K	-878.71737
Input SMILES	O[C@H]1C[C@@]([C@H]2[C@H]1C(=C[C@H]1[C@@H](C2)C(=C)C(=O)O1)C)(C)O
Number of orbitals	325
Number of virtual orbitals	254
Standard InChI	InChI=1S/C15H20O4/c1-7-4-12-9(8(2)14(17)19-12)5-10-13(7)11(16)6-15(10,3)18/h4,9-13,16,18H,2,5-6H2,1,3H3/t9-,10+,11-,12-,13+,15+/m0/s1
Total Energy	-878.700873
Entropy	2.050813D-04
Number of imaginary frequencies	0
Enthalpy	-878.699928
Standard InChI Key	InChIKey=VNPALOJXXXSTCR-WBWNACRCSA-N
Final Isomeric SMILES	CC1=C[C@@H]2OC(=O)C(=C)[C@@H]2C[C@@H]3[C@@H]1[C@@H](O)C[C@@]3(C)O
SMILES	O[C@H]1C[C@@]([C@H]2[C@H]1C(=C[C@H]1[C@@H](C2)C(=C)C(=O)O1)C)(C)O
Gibbs energy	-878.761073
Thermal correction to Energy	0.373502
Thermal correction to Enthalpy	0.374446
Thermal correction to Gibbs energy	0.313302