retrievium

C1C[C@@H]2C=C[C@H]1[C@H]([C@H]2C(=O)[O-])C(=O)[O-]

Smile Properties
Property	Value
Temperature	298.15
Wave Function / DFT	RHF
SMILES	C1C[C@@H]2C=C[C@H]1[C@H]([C@H]2C(=O)[O-])C(=O)[O-]
Molar mass	194.05791
Pressure	1
Basis set	6-31G(d)
HOMO-LUMO gap	13.34789
Number of basis functions	230
Zero Point Vibrational Energy	0.200378
InChI	InChI=1/C10H10O4/c11-9(12)7-5-1-2-6(4-3-5)8(7)10(13)14/h1-2,5-8H,3-4H2/t5-,6+,7-,8+
Number of occupied orbitals	52
Energy at 0K	-683.658983
Input SMILES	[O-]C(=O)[C@@H]1[C@H]2CC[C@@H]([C@@H]1C(=O)[O-])C=C2
Number of orbitals	230
Number of virtual orbitals	178
Standard InChI	InChI=1S/C10H10O4/c11-9(12)7-5-1-2-6(4-3-5)8(7)10(13)14/h1-2,5-8H,3-4H2/t5-,6+,7-,8+
Total Energy	-683.648245
Entropy	1.659064D-04
Number of imaginary frequencies	0
Enthalpy	-683.647301
Standard InChI Key	InChIKey=IWKBPXIJSYZZED-KVFPUHGPSA-N
Final Isomeric SMILES	[O][C]([O])[C@@H]1[C@H]2CC[C@H](C=C2)[C@@H]1[C]([O])[O]
SMILES	[O][C]([O])[C@@H]1[C@H]2CC[C@@H]([C@@H]1[C]([O])[O])C=C2
Gibbs energy	-683.696766
Thermal correction to Energy	0.211116
Thermal correction to Enthalpy	0.21206
Thermal correction to Gibbs energy	0.162595