retrievium

C[C@@H](C(=O)NCCC(C)C)N(C)c1ccc(cc1)N

Smile Properties
Property	Value
temp	298.15
method	RHF
smiles	C[C@@H](C(=O)NCCC(C)C)N(C)c1ccc(cc1)N
mol_mass	263.19976
pressure	1
basis_set	6-31G(d)
homo_lumo	11.39767
basis_count	335
energy_zpve	0.416365
final_inchi	InChI=1/C15H25N3O/c1-11(2)9-10-17-15(19)12(3)18(4)14-7-5-13(16)6-8-14/h5-8,11-12H,9-10,16H2,1-4H3,(H,17,19)/t12-/m0/s1/f/h17H
num_occ_orb	72
energy_at_0k	-820.381364
input_smiles	C[C@H](N(c1ccc(cc1)N)C)C(=O)NCCC(C)C
num_orbitals	335
num_virt_orb	263
final_std_inchi	InChI=1S/C15H25N3O/c1-11(2)9-10-17-15(19)12(3)18(4)14-7-5-13(16)6-8-14/h5-8,11-12H,9-10,16H2,1-4H3,(H,17,19)/t12-/m0/s1
energy_thermochem	-820.361399
entropy_thermochem	2.415965D-04
num_imaginary_freq	0
enthalpy_thermochem	-820.360454
final_std_inchi_key	InChIKey=KIGIKSBTSLLBJF-LBPRGKRZSA-N
final_isomeric_smiles	CC(C)CCNC(=O)[C@H](C)N(C)[C]1[CH][CH][C](N)[CH][CH]1
final_canonical_smiles	C[C@H](N([C]1[CH][CH][C]([CH][CH]1)N)C)C(=O)NCCC(C)C
gibbs_energy_thermochem	-820.432486
thermal_correction_to_energy	0.43633
thermal_correction_to_enthalpy	0.437274
thermal_correction_to_gibbs_energy	0.365242