retrievium

C[C@H]1CCN([C@H](C1)C)C(=O)N[C@@H](C(=O)[O-])C(C)(C)C

Smile Properties
Property	Value
temp	298.15
method	RHF
smiles	C[C@H]1CCN([C@H](C1)C)C(=O)N[C@@H](C(=O)[O-])C(C)(C)C
mol_mass	269.18652
pressure	1
basis_set	6-31G(d)
homo_lumo	13.63388
basis_count	335
energy_zpve	0.414555
final_inchi	InChI=1/C14H25N2O3/c1-9-6-7-16(10(2)8-9)13(19)15-11(12(17)18)14(3,4)5/h9-11H,6-8H2,1-5H3,(H,15,19)/t9-,10-,11-/m0/s1/f/h15H
num_occ_orb	74
energy_at_0k	-877.861022
input_smiles	C[C@H]1CCN([C@H](C1)C)C(=O)N[C@H](C(C)(C)C)C(=O)[O-]
num_orbitals	335
num_virt_orb	261
final_std_inchi	InChI=1S/C14H25N2O3/c1-9-6-7-16(10(2)8-9)13(19)15-11(12(17)18)14(3,4)5/h9-11H,6-8H2,1-5H3,(H,15,19)/t9-,10-,11-/m0/s1
energy_thermochem	-877.841799
entropy_thermochem	2.286031D-04
num_imaginary_freq	0
enthalpy_thermochem	-877.840854
final_std_inchi_key	InChIKey=RPICQHNCUPMQDW-DCAQKATOSA-N
final_isomeric_smiles	C[C@H]1CCN([C@@H](C)C1)C(=O)N[C@@H]([C]([O])[O])C(C)(C)C
final_canonical_smiles	C[C@H]1CCN([C@H](C1)C)[C]([NH][C@H](C(C)(C)C)[C]([O])[O])=O
gibbs_energy_thermochem	-877.909012
thermal_correction_to_energy	0.433779
thermal_correction_to_enthalpy	0.434723
thermal_correction_to_gibbs_energy	0.366565