retrievium

CC(=C)[C@H]1CC[C@]2([C@@]1(N(C(=O)O2)CCC(=O)N)C)C

Smile Properties
Property	Value
temp	298.15
method	RHF
smiles	CC(=C)[C@H]1CC[C@]2([C@@]1(N(C(=O)O2)CCC(=O)N)C)C
mol_mass	266.16304
pressure	1
basis_set	6-31G(d)
homo_lumo	14.24396
basis_count	329
energy_zpve	0.379409
final_inchi	InChI=1/C14H22N2O3/c1-9(2)10-5-7-13(3)14(10,4)16(12(18)19-13)8-6-11(15)17/h10H,1,5-8H2,2-4H3,(H2,15,17)/t10-,13+,14-/m1/s1/f/h15H2
num_occ_orb	72
energy_at_0k	-876.108101
input_smiles	NC(=O)CCN1C(=O)O[C@@]2([C@@]1(C)[C@H](CC2)C(=C)C)C
num_orbitals	329
num_virt_orb	257
final_std_inchi	InChI=1S/C14H22N2O3/c1-9(2)10-5-7-13(3)14(10,4)16(12(18)19-13)8-6-11(15)17/h10H,1,5-8H2,2-4H3,(H2,15,17)/t10-,13+,14-/m1/s1
energy_thermochem	-876.0895
entropy_thermochem	2.274560D-04
num_imaginary_freq	0
enthalpy_thermochem	-876.088556
final_std_inchi_key	InChIKey=CBQJCJATQXXLHT-DDTOSNHZSA-N
final_isomeric_smiles	CC(=C)[C@H]1CC[C@]2(C)OC(=O)N(CCC(N)=O)[C@]12C
final_canonical_smiles	NC(=O)CCN1C(=O)O[C@@]2([C@@]1(C)[C@H](CC2)C(=C)C)C
gibbs_energy_thermochem	-876.156372
thermal_correction_to_energy	0.39801
thermal_correction_to_enthalpy	0.398954
thermal_correction_to_gibbs_energy	0.331137