Molecule SMILES: [O-]C(=O)C1CC2CC1[NH2+]2
Rotational constants A, B, C (GHz): 3.58327, 1.3025, 1.22121
Dipole moment mu (Debye): 6.3403
Isotropic polarizability alpha (Bohr^3): 71.2
HOMO energy (Hartree): -0.2467
LUMO energy (Hartree): 0.0275
HOMO-LUMO gap (Hartree): 0.2742
Electronic spatial extent r2 (Bohr^2): 1060.1785
Zero-point vibrational energy (Hartree): 0.151306
Internal energy at 0 K (Hartree): -439.101638
Internal energy at 298.15 K (Hartree): -439.094673
Enthalpy at 298.15 K (Hartree): -439.093729
Free energy at 298.15 K (Hartree): -439.133167
Heat capacity at 298.15 K (cal/mol K): 27.946
Atomization energy at 0 K (kcal/mol): -1760.4953247701
Atomization energy at 298.15 K (kcal/mol): -1772.122439031
Atomization enthalpy at 298.15 K (kcal/mol): -1782.198351044
Atomization free energy at 298.15 K (kcal/mol): -1637.146508149