retrievium

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

Smile Properties
Property	Value
Temperature	298.15
Wave Function / DFT	RHF
SMILES	CC[C@H](C)[C@@H](C(=O)O[C@@H]([C@@H](C)CC)C(=O)O[C@@H]([C@@H](C)CC)C(=O)OC[C@@H]([C@@H]([C@@H]([C@@H](CO)O)O)O)O)O
Molar mass	524.28328
Pressure	1
Basis set	6-31G(d)
HOMO-LUMO gap	16.28942
Number of basis functions	628
Zero Point Vibrational Energy	0.742466
InChI	InChI=1/C24H44O12/c1-7-12(4)17(28)22(31)35-21(14(6)9-3)24(33)36-20(13(5)8-2)23(32)34-11-16(27)19(30)18(29)15(26)10-25/h12-21,25-30H,7-11H2,1-6H3/t12-,13-,14-,15+,16-,17-,18+,19-,20-,21-/m0/s1
Number of occupied orbitals	142
Energy at 0K	-1832.08132
Input SMILES	CC[C@@H]([C@@H](C(=O)OC[C@@H]([C@@H]([C@@H]([C@@H](CO)O)O)O)O)OC(=O)[C@H]([C@H](CC)C)OC(=O)[C@H]([C@H](CC)C)O)C
Number of orbitals	628
Number of virtual orbitals	486
Standard InChI	InChI=1S/C24H44O12/c1-7-12(4)17(28)22(31)35-21(14(6)9-3)24(33)36-20(13(5)8-2)23(32)34-11-16(27)19(30)18(29)15(26)10-25/h12-21,25-30H,7-11H2,1-6H3/t12-,13-,14-,15+,16-,17-,18+,19-,20-,21-/m0/s1
Total Energy	-1832.040344
Entropy	4.080932D-04
Number of imaginary frequencies	0
Enthalpy	-1832.0394
Standard InChI Key	InChIKey=UCAFTLMODRRASO-DTRVYOHYSA-N
Final Isomeric SMILES	CC[C@H](C)[C@H](O)C(=O)O[C@@H]([C@@H](C)CC)C(=O)O[C@@H]([C@@H](C)CC)C(=O)OC[C@H](O)[C@H](O)[C@H](O)[C@H](O)CO
SMILES	CC[C@@H]([C@@H](C(=O)OC[C@@H]([C@@H]([C@@H]([C@@H](CO)O)O)O)O)OC(=O)[C@H]([C@H](CC)C)OC(=O)[C@H]([C@H](CC)C)O)C
Gibbs energy	-1832.161073
Thermal correction to Energy	0.783442
Thermal correction to Enthalpy	0.784386
Thermal correction to Gibbs energy	0.662713