Molecule SMILES: [O-]C(=O)C1CC2[NH2+]CC12
Rotational constants A, B, C (GHz): 2.94759, 1.45452, 1.31194
Dipole moment mu (Debye): 6.202
Isotropic polarizability alpha (Bohr^3): 71.08
HOMO energy (Hartree): -0.2423
LUMO energy (Hartree): 0.0219
HOMO-LUMO gap (Hartree): 0.2642
Electronic spatial extent r2 (Bohr^2): 1024.2973
Zero-point vibrational energy (Hartree): 0.150214
Internal energy at 0 K (Hartree): -439.081013
Internal energy at 298.15 K (Hartree): -439.073725
Enthalpy at 298.15 K (Hartree): -439.072781
Free energy at 298.15 K (Hartree): -439.112812
Heat capacity at 298.15 K (cal/mol K): 28.887
Atomization energy at 0 K (kcal/mol): -1747.5529516451
Atomization energy at 298.15 K (kcal/mol): -1758.9773804991
Atomization enthalpy at 298.15 K (kcal/mol): -1769.053292512
Atomization free energy at 298.15 K (kcal/mol): -1624.373562454