retrievium

CC(=CCC[C@@](C)([C@H](C[C@H](/C(=C/COC[C@H]([C@H]([C@H]([C@H](CO)O)O)O)O)/C)OC(=O)C)O)O)C

Smile Properties
Property	Value
Temperature	298.15
Wave Function / DFT	RHF
SMILES	CC(=CCC[C@@](C)([C@H](C[C@H](/C(=C/COC[C@H]([C@H]([C@H]([C@H](CO)O)O)O)O)/C)OC(=O)C)O)O)C
Molar mass	478.2778
Pressure	1
Basis set	6-31G(d)
HOMO-LUMO gap	13.29728
Number of basis functions	579
Zero Point Vibrational Energy	0.699927
InChI	InChI=1/C23H42O10/c1-14(2)7-6-9-23(5,31)20(28)11-19(33-16(4)25)15(3)8-10-32-13-18(27)22(30)21(29)17(26)12-24/h7-8,17-22,24,26-31H,6,9-13H2,1-5H3/b15-8+/t17-,18+,19+,20-,21-,22+,23-/m0/s1
Number of occupied orbitals	130
Energy at 0K	-1643.276963
Input SMILES	OC[C@@H]([C@@H]([C@@H]([C@@H](COC/C=C(/[C@@H](C[C@@H]([C@](CCC=C(C)C)(O)C)O)OC(=O)C)\C)O)O)O)O
Number of orbitals	579
Number of virtual orbitals	449
Standard InChI	InChI=1S/C23H42O10/c1-14(2)7-6-9-23(5,31)20(28)11-19(33-16(4)25)15(3)8-10-32-13-18(27)22(30)21(29)17(26)12-24/h7-8,17-22,24,26-31H,6,9-13H2,1-5H3/b15-8+/t17-,18+,19+,20-,21-,22+,23-/m0/s1
Total Energy	-1643.238595
Entropy	3.984471D-04
Number of imaginary frequencies	0
Enthalpy	-1643.237651
Standard InChI Key	InChIKey=YMJKKIHTFMHXTH-GAGMYMBKSA-N
Final Isomeric SMILES	CC(C)=CCC[C@](C)(O)[C@@H](O)C[C@@H](OC(C)=O)/C(C)=C/COC[C@@H](O)[C@@H](O)[C@@H](O)[C@@H](O)CO
SMILES	OC[C@@H]([C@@H]([C@@H]([C@@H](COC/C=C(/[C@@H](C[C@@H]([C@](CCC=C(C)C)(O)C)O)OC(=O)C)\C)O)O)O)O
Gibbs energy	-1643.356448
Thermal correction to Energy	0.738295
Thermal correction to Enthalpy	0.739239
Thermal correction to Gibbs energy	0.620442