retrievium

CCC[NH+]1CCC(CC1)NC(=O)[C@H]2C[NH2+][C@@H](CN2)C

Smile Properties
Property	Value
temp	298.15
method	RHF
smiles	CCC[NH+]1CCC(CC1)NC(=O)[C@H]2C[NH2+][C@@H](CN2)C
mol_mass	270.24196
pressure	1
basis_set	6-31G(d)
homo_lumo	14.96233
basis_count	345
energy_zpve	0.492207
final_inchi	InChI=1/C14H30N4O/c1-3-6-18-7-4-12(5-8-18)17-14(19)13-10-15-11(2)9-16-13/h11-13,16,18H,3-10,15H2,1-2H3,(H,17,19)/t11-,13-/m1/s1/f/h17H
num_occ_orb	74
energy_at_0k	-839.340664
input_smiles	CCC[NH+]1CCC(CC1)NC(=O)[C@H]1C[NH2+][C@@H](CN1)C
num_orbitals	345
num_virt_orb	271
final_std_inchi	InChI=1S/C14H30N4O/c1-3-6-18-7-4-12(5-8-18)17-14(19)13-10-15-11(2)9-16-13/h11-13,16,18H,3-10,15H2,1-2H3,(H,17,19)/t11-,13-/m1/s1
energy_thermochem	-839.321626
entropy_thermochem	2.316183D-04
num_imaginary_freq	0
enthalpy_thermochem	-839.320682
final_std_inchi_key	InChIKey=HTAVCNLKLFGAAS-DGCLKSJQSA-N
final_isomeric_smiles	CCC[NH]1CCC(CC1)NC(=O)[C@H]2C[NH2][C@H](C)CN2
final_canonical_smiles	CCC[NH]1CCC(CC1)NC(=O)[C@H]1C[NH2][C@@H](CN1)C
gibbs_energy_thermochem	-839.389739
thermal_correction_to_energy	0.511245
thermal_correction_to_enthalpy	0.512189
thermal_correction_to_gibbs_energy	0.443132