Molecule SMILES: [O-]C(=O)C1C[NH2+]C11CC1
Rotational constants A, B, C (GHz): 2.68936, 1.37541, 1.20441
Dipole moment mu (Debye): 5.4335
Isotropic polarizability alpha (Bohr^3): 71.97
HOMO energy (Hartree): -0.2463
LUMO energy (Hartree): 0.0172
HOMO-LUMO gap (Hartree): 0.2635
Electronic spatial extent r2 (Bohr^2): 1097.8249
Zero-point vibrational energy (Hartree): 0.148615
Internal energy at 0 K (Hartree): -439.079881
Internal energy at 298.15 K (Hartree): -439.07185
Enthalpy at 298.15 K (Hartree): -439.070906
Free energy at 298.15 K (Hartree): -439.112627
Heat capacity at 298.15 K (cal/mol K): 30.917
Atomization energy at 0 K (kcal/mol): -1746.8426114571
Atomization energy at 298.15 K (kcal/mol): -1757.800801124
Atomization enthalpy at 298.15 K (kcal/mol): -1767.876713137
Atomization free energy at 298.15 K (kcal/mol): -1624.257473289