Molecule SMILES: O=CCC12CC(=O)C1N2
Rotational constants A, B, C (GHz): 4.4869, 0.90418, 0.82719
Dipole moment mu (Debye): 1.2819
Isotropic polarizability alpha (Bohr^3): 71.18
HOMO energy (Hartree): -0.2525
LUMO energy (Hartree): -0.0405
HOMO-LUMO gap (Hartree): 0.212
Electronic spatial extent r2 (Bohr^2): 1338.7529
Zero-point vibrational energy (Hartree): 0.122698
Internal energy at 0 K (Hartree): -437.866014
Internal energy at 298.15 K (Hartree): -437.857686
Enthalpy at 298.15 K (Hartree): -437.856742
Free energy at 298.15 K (Hartree): -437.90027
Heat capacity at 298.15 K (cal/mol K): 29.949
Atomization energy at 0 K (kcal/mol): -1612.9817640681
Atomization energy at 298.15 K (kcal/mol): -1621.9764780741
Atomization enthalpy at 298.15 K (kcal/mol): -1630.866398077
Atomization free energy at 298.15 K (kcal/mol): -1504.7151262621