Molecule SMILES: [O-]C(=O)C12CC(CC1)[NH2+]2
Rotational constants A, B, C (GHz): 3.31768, 1.38512, 1.19016
Dipole moment mu (Debye): 4.6707
Isotropic polarizability alpha (Bohr^3): 70.96
HOMO energy (Hartree): -0.2594
LUMO energy (Hartree): 0.0071
HOMO-LUMO gap (Hartree): 0.2665
Electronic spatial extent r2 (Bohr^2): 1063.9393
Zero-point vibrational energy (Hartree): 0.150762
Internal energy at 0 K (Hartree): -439.103245
Internal energy at 298.15 K (Hartree): -439.095934
Enthalpy at 298.15 K (Hartree): -439.094989
Free energy at 298.15 K (Hartree): -439.135188
Heat capacity at 298.15 K (cal/mol K): 28.98
Atomization energy at 0 K (kcal/mol): -1761.5037317331
Atomization energy at 298.15 K (kcal/mol): -1772.91372788
Atomization enthalpy at 298.15 K (kcal/mol): -1782.989012384
Atomization free energy at 298.15 K (kcal/mol): -1638.414703838