retrievium

C[C@H](CC(C)C)Nc1ccc(c(c1)C(F)(F)F)C#N

Smile Properties
Property	Value
temp	298.15
method	RHF
smiles	C[C@H](CC(C)C)Nc1ccc(c(c1)C(F)(F)F)C#N
mol_mass	270.13438
pressure	1
basis_set	6-31G(d)
homo_lumo	10.98351
basis_count	319
energy_zpve	0.312201
final_inchi	InChI=1/C14H17F3N2/c1-9(2)6-10(3)19-12-5-4-11(8-18)13(7-12)14(15,16)17/h4-5,7,9-10,19H,6H2,1-3H3/t10-/m1/s1
num_occ_orb	71
energy_at_0k	-946.974691
input_smiles	N#Cc1ccc(cc1C(F)(F)F)N[C@@H](CC(C)C)C
num_orbitals	319
num_virt_orb	248
final_std_inchi	InChI=1S/C14H17F3N2/c1-9(2)6-10(3)19-12-5-4-11(8-18)13(7-12)14(15,16)17/h4-5,7,9-10,19H,6H2,1-3H3/t10-/m1/s1
energy_thermochem	-946.956461
entropy_thermochem	2.261110D-04
num_imaginary_freq	0
enthalpy_thermochem	-946.955516
final_std_inchi_key	InChIKey=FOAQWOIESKZBLZ-SNVBAGLBSA-N
final_isomeric_smiles	CC(C)C[C@@H](C)N[C]1[CH][CH][C](C#N)[C]([CH]1)C(F)(F)F
final_canonical_smiles	N#C[C]1[CH][CH][C]([CH][C]1C(F)(F)F)N[C@@H](CC(C)C)C
gibbs_energy_thermochem	-947.022931
thermal_correction_to_energy	0.330432
thermal_correction_to_enthalpy	0.331376
thermal_correction_to_gibbs_energy	0.263962