retrievium

C/C=C(/C)\C(=O)O[C@@H]1[C@H]([C@@H]([C@@H](O[C@@H]1O[C@@]2(CC[C@@H]([C@@]3([C@@H]2CC(=CC3)C(C)C)C)O)C)C)O)O

Smile Properties
Property	Value
temp	298.15
method	RHF
smiles	C/C=C(/C)\C(=O)O[C@@H]1[C@H]([C@@H]([C@@H](O[C@@H]1O[C@@]2(CC[C@@H]([C@@]3([C@@H]2CC(=CC3)C(C)C)C)O)C)C)O)O
mol_mass	466.29305
pressure	1
basis_set	6-31G(d)
homo_lumo	12.49047
basis_count	579
energy_zpve	0.7073
final_inchi	InChI=1/C26H42O7/c1-8-15(4)23(30)32-22-21(29)20(28)16(5)31-24(22)33-26(7)12-10-19(27)25(6)11-9-17(14(2)3)13-18(25)26/h8-9,14,16,18-22,24,27-29H,10-13H2,1-7H3/b15-8-/t16-,18-,19-,20+,21-,22+,24+,25-,26+/m0/s1
num_occ_orb	127
energy_at_0k	-1532.323347
input_smiles	C/C=C(\C(=O)O[C@H]1[C@H](O[C@H]([C@H]([C@@H]1O)O)C)O[C@]1(C)CC[C@@H]([C@@]2([C@@H]1CC(=CC2)C(C)C)C)O)/C
num_orbitals	579
num_virt_orb	452
final_std_inchi	InChI=1S/C26H42O7/c1-8-15(4)23(30)32-22-21(29)20(28)16(5)31-24(22)33-26(7)12-10-19(27)25(6)11-9-17(14(2)3)13-18(25)26/h8-9,14,16,18-22,24,27-29H,10-13H2,1-7H3/b15-8-/t16-,18-,19-,20+,21-,22+,24+,25-,26+/m0/s1
energy_thermochem	-1532.28958
entropy_thermochem	3.375281D-04
num_imaginary_freq	0
enthalpy_thermochem	-1532.288636
final_std_inchi_key	InChIKey=FHKILVGZXHQHED-LCOQMGCCSA-N
final_isomeric_smiles	C\C=C(C)/C(=O)O[C@@H]1[C@@H](O)[C@H](O)[C@H](C)O[C@@H]1O[C@]2(C)CC[C@H](O)[C@@]3(C)CC=C(C[C@H]23)C(C)C
final_canonical_smiles	C/C=C(\C(=O)O[C@H]1[C@H](O[C@H]([C@H]([C@@H]1O)O)C)O[C@]1(C)CC[C@@H]([C@@]2([C@@H]1CC(=CC2)C(C)C)C)O)/C
gibbs_energy_thermochem	-1532.38927
thermal_correction_to_energy	0.741066
thermal_correction_to_enthalpy	0.74201
thermal_correction_to_gibbs_energy	0.641377