retrievium

C1CC[C@@H]2[C@@H](C1)N(CCO2)C[C@@]3(CCOC3)C(=O)[O-]

Smile Properties
Property	Value
temp	298.15
method	RHF
smiles	C1CC[C@@H]2[C@@H](C1)N(CCO2)C[C@@]3(CCOC3)C(=O)[O-]
mol_mass	268.15488
pressure	1
basis_set	6-31G(d)
homo_lumo	13.75851
basis_count	329
energy_zpve	0.385377
final_inchi	InChI=1/C14H22NO4/c16-13(17)14(5-7-18-10-14)9-15-6-8-19-12-4-2-1-3-11(12)15/h11-12H,1-10H2/t11-,12-,14-/m1/s1
num_occ_orb	73
energy_at_0k	-896.485395
input_smiles	[O-]C(=O)[C@@]1(COCC1)CN1CCO[C@H]2[C@H]1CCCC2
num_orbitals	329
num_virt_orb	256
final_std_inchi	InChI=1S/C14H22NO4/c16-13(17)14(5-7-18-10-14)9-15-6-8-19-12-4-2-1-3-11(12)15/h11-12H,1-10H2/t11-,12-,14-/m1/s1
energy_thermochem	-896.469553
entropy_thermochem	2.054670D-04
num_imaginary_freq	0
enthalpy_thermochem	-896.468609
final_std_inchi_key	InChIKey=KZANIJWEKJNXNM-YRGRVCCFSA-N
final_isomeric_smiles	[O][C]([O])[C@]1(CCOC1)CN2CCO[C@@H]3CCCC[C@@H]23
final_canonical_smiles	[O][C]([O])[C@@]1(COCC1)CN1CCO[C@H]2[C@H]1CCCC2
gibbs_energy_thermochem	-896.529869
thermal_correction_to_energy	0.401219
thermal_correction_to_enthalpy	0.402163
thermal_correction_to_gibbs_energy	0.340903