retrievium

C[C@H]1CC[C@@H]([C@@H](C1)[NH2+][C@@H]2CCC[C@@H]([C@@H]2C)C)C(C)C

Smile Properties
Property	Value
temp	298.15
method	RHF
smiles	C[C@H]1CC[C@@H]([C@@H](C1)[NH2+][C@@H]2CCC[C@@H]([C@@H]2C)C)C(C)C
mol_mass	266.28478
pressure	1
basis_set	6-31G(d)
homo_lumo	16.04887
basis_count	357
energy_zpve	0.560946
final_inchi	InChI=1/C18H36N/c1-12(2)16-10-9-13(3)11-18(16)19-17-8-6-7-14(4)15(17)5/h12-18H,6-11,19H2,1-5H3/t13-,14-,15-,16+,17+,18+/m0/s1
num_occ_orb	75
energy_at_0k	-756.306841
input_smiles	C[C@H]1CC[C@@H]([C@@H](C1)[NH2+][C@@H]1CCC[C@@H]([C@@H]1C)C)C(C)C
num_orbitals	357
num_virt_orb	282
final_std_inchi	InChI=1S/C18H36N/c1-12(2)16-10-9-13(3)11-18(16)19-17-8-6-7-14(4)15(17)5/h12-18H,6-11,19H2,1-5H3/t13-,14-,15-,16+,17+,18+/m0/s1
energy_thermochem	-756.286894
entropy_thermochem	2.324434D-04
num_imaginary_freq	0
enthalpy_thermochem	-756.28595
final_std_inchi_key	InChIKey=PSPSDWRJJQWUSV-SJUNHDGSSA-N
final_isomeric_smiles	C[C@H]1CC[C@H](C(C)C)[C@@H](C1)[NH2][C@@H]2CCC[C@H](C)[C@@H]2C
final_canonical_smiles	C[C@H]1CC[C@@H]([C@@H](C1)[NH2][C@@H]1CCC[C@@H]([C@@H]1C)C)C(C)C
gibbs_energy_thermochem	-756.355253
thermal_correction_to_energy	0.580893
thermal_correction_to_enthalpy	0.581838
thermal_correction_to_gibbs_energy	0.512534