retrievium

C[C@H](c1ccccc1F)N[C@H]2CCCCC[C@@H]2C#N

Smile Properties
Property	Value
temp	298.15
method	RHF
smiles	C[C@H](c1ccccc1F)N[C@H]2CCCCC[C@@H]2C#N
mol_mass	260.16888
pressure	1
basis_set	6-31G(d)
homo_lumo	12.61537
basis_count	327
energy_zpve	0.370623
final_inchi	InChI=1/C16H21FN2/c1-12(14-8-5-6-9-15(14)17)19-16-10-4-2-3-7-13(16)11-18/h5-6,8-9,12-13,16,19H,2-4,7,10H2,1H3/t12-,13-,16+/m1/s1
num_occ_orb	70
energy_at_0k	-826.074619
input_smiles	N#C[C@H]1CCCCC[C@@H]1N[C@@H](c1ccccc1F)C
num_orbitals	327
num_virt_orb	257
final_std_inchi	InChI=1S/C16H21FN2/c1-12(14-8-5-6-9-15(14)17)19-16-10-4-2-3-7-13(16)11-18/h5-6,8-9,12-13,16,19H,2-4,7,10H2,1H3/t12-,13-,16+/m1/s1
energy_thermochem	-826.057789
entropy_thermochem	2.139460D-04
num_imaginary_freq	0
enthalpy_thermochem	-826.056845
final_std_inchi_key	InChIKey=IQMSKAGYQFEJQB-IOASZLSFSA-N
final_isomeric_smiles	C[C@@H](N[C@H]1CCCCC[C@@H]1C#N)[C]2[CH][CH][CH][CH][C]2F
final_canonical_smiles	N#C[C@H]1CCCCC[C@@H]1N[C@@H]([C]1[CH][CH][CH][CH][C]1F)C
gibbs_energy_thermochem	-826.120633
thermal_correction_to_energy	0.387453
thermal_correction_to_enthalpy	0.388397
thermal_correction_to_gibbs_energy	0.324609