Molecule SMILES: [O-]C(=O)CC1C[NH+]2CC12
Rotational constants A, B, C (GHz): 4.47962, 0.97222, 0.88703
Dipole moment mu (Debye): 5.28
Isotropic polarizability alpha (Bohr^3): 71.36
HOMO energy (Hartree): -0.2612
LUMO energy (Hartree): 0.0175
HOMO-LUMO gap (Hartree): 0.2787
Electronic spatial extent r2 (Bohr^2): 1302.36
Zero-point vibrational energy (Hartree): 0.149639
Internal energy at 0 K (Hartree): -439.101011
Internal energy at 298.15 K (Hartree): -439.093059
Enthalpy at 298.15 K (Hartree): -439.092115
Free energy at 298.15 K (Hartree): -439.134241
Heat capacity at 298.15 K (cal/mol K): 29.681
Atomization energy at 0 K (kcal/mol): -1760.1018766271
Atomization energy at 298.15 K (kcal/mol): -1771.109639505
Atomization enthalpy at 298.15 K (kcal/mol): -1781.185551518
Atomization free energy at 298.15 K (kcal/mol): -1637.820452815