Molecule SMILES: [O-]C(=O)C1C[NH+]2CCC12
Rotational constants A, B, C (GHz): 2.68787, 1.59181, 1.4413
Dipole moment mu (Debye): 11.0637
Isotropic polarizability alpha (Bohr^3): 70.82
HOMO energy (Hartree): -0.1804
LUMO energy (Hartree): -0.0031
HOMO-LUMO gap (Hartree): 0.1773
Electronic spatial extent r2 (Bohr^2): 979.1526
Zero-point vibrational energy (Hartree): 0.149928
Internal energy at 0 K (Hartree): -439.035457
Internal energy at 298.15 K (Hartree): -439.027946
Enthalpy at 298.15 K (Hartree): -439.027002
Free energy at 298.15 K (Hartree): -439.0678
Heat capacity at 298.15 K (cal/mol K): 29.103
Atomization energy at 0 K (kcal/mol): -1718.9661516411
Atomization energy at 298.15 K (kcal/mol): -1730.250645988
Atomization enthalpy at 298.15 K (kcal/mol): -1740.326558001
Atomization free energy at 298.15 K (kcal/mol): -1596.128127346