Molecule SMILES: [O-]C(=O)C12CC(C1)[NH2+]C2
Rotational constants A, B, C (GHz): 3.28653, 1.38938, 1.16101
Dipole moment mu (Debye): 14.1697
Isotropic polarizability alpha (Bohr^3): 73.83
HOMO energy (Hartree): -0.1678
LUMO energy (Hartree): -0.0132
HOMO-LUMO gap (Hartree): 0.1546
Electronic spatial extent r2 (Bohr^2): 1068.5287
Zero-point vibrational energy (Hartree): 0.150296
Internal energy at 0 K (Hartree): -439.038329
Internal energy at 298.15 K (Hartree): -439.030729
Enthalpy at 298.15 K (Hartree): -439.029784
Free energy at 298.15 K (Hartree): -439.070947
Heat capacity at 298.15 K (cal/mol K): 29.517
Atomization energy at 0 K (kcal/mol): -1720.768357489
Atomization energy at 298.15 K (kcal/mol): -1731.9970035351
Atomization enthalpy at 298.15 K (kcal/mol): -1742.072288039
Atomization free energy at 298.15 K (kcal/mol): -1598.102898169