retrievium

Cc1ccc(cc1)[C@H]2C3=C(CN(C3=O)C)NC(=O)N2

Smile Properties
Property	Value
temp	298.15
method	RHF
smiles	Cc1ccc(cc1)[C@H]2C3=C(CN(C3=O)C)NC(=O)N2
mol_mass	257.11643
pressure	1
basis_set	6-31G(d)
homo_lumo	11.91142
basis_count	315
energy_zpve	0.296711
final_inchi	InChI=1/C14H15N3O2/c1-8-3-5-9(6-4-8)12-11-10(15-14(19)16-12)7-17(2)13(11)18/h3-6,12H,7H2,1-2H3,(H2,15,16,19)/t12-/m0/s1/f/h15-16H
num_occ_orb	68
energy_at_0k	-851.718082
input_smiles	O=C1NC2=C([C@@H](N1)c1ccc(cc1)C)C(=O)N(C2)C
num_orbitals	315
num_virt_orb	247
final_std_inchi	InChI=1S/C14H15N3O2/c1-8-3-5-9(6-4-8)12-11-10(15-14(19)16-12)7-17(2)13(11)18/h3-6,12H,7H2,1-2H3,(H2,15,16,19)/t12-/m0/s1
energy_thermochem	-851.701728
entropy_thermochem	2.156633D-04
num_imaginary_freq	0
enthalpy_thermochem	-851.700784
final_std_inchi_key	InChIKey=OULBPANAKVXCBX-LBPRGKRZSA-N
final_isomeric_smiles	C[C]1[CH][CH][C]([CH][CH]1)[C@@H]2NC(=O)NC3=C2C(=O)N(C)C3
final_canonical_smiles	O=C1NC2=C([C@@H](N1)[C]1[CH][CH][C]([CH][CH]1)C)C(=O)N(C2)C
gibbs_energy_thermochem	-851.765084
thermal_correction_to_energy	0.313065
thermal_correction_to_enthalpy	0.314009
thermal_correction_to_gibbs_energy	0.249709