retrievium

Cc1ccc(cc1)[C@H]2C(=C(NC(=O)N2)C)C(=O)OC

Smile Properties
Property	Value
temp	298.15
method	RHF
smiles	Cc1ccc(cc1)[C@H]2C(=C(NC(=O)N2)C)C(=O)OC
mol_mass	260.11609
pressure	1
basis_set	6-31G(d)
homo_lumo	11.72366
basis_count	317
energy_zpve	0.306669
final_inchi	InChI=1/C14H16N2O3/c1-8-4-6-10(7-5-8)12-11(13(17)19-3)9(2)15-14(18)16-12/h4-7,12H,1-3H3,(H2,15,16,18)/t12-/m0/s1/f/h15-16H
num_occ_orb	69
energy_at_0k	-872.702169
input_smiles	COC(=O)C1=C(C)NC(=O)N[C@H]1c1ccc(cc1)C
num_orbitals	317
num_virt_orb	248
final_std_inchi	InChI=1S/C14H16N2O3/c1-8-4-6-10(7-5-8)12-11(13(17)19-3)9(2)15-14(18)16-12/h4-7,12H,1-3H3,(H2,15,16,18)/t12-/m0/s1
energy_thermochem	-872.684735
entropy_thermochem	2.216368D-04
num_imaginary_freq	0
enthalpy_thermochem	-872.683791
final_std_inchi_key	InChIKey=DKVKSVGPBRENPW-LBPRGKRZSA-N
final_isomeric_smiles	COC(=O)C1=C(C)NC(=O)N[C@H]1[C]2[CH][CH][C](C)[CH][CH]2
final_canonical_smiles	COC(=O)C1=C(C)NC(=O)N[C@H]1[C]1[CH][CH][C]([CH][CH]1)C
gibbs_energy_thermochem	-872.749872
thermal_correction_to_energy	0.324103
thermal_correction_to_enthalpy	0.325047
thermal_correction_to_gibbs_energy	0.258967