Molecule SMILES: O=CC1CC(C=O)=CN1
Rotational constants A, B, C (GHz): 3.68734, 0.99538, 0.91238
Dipole moment mu (Debye): 3.5109
Isotropic polarizability alpha (Bohr^3): 76.36
HOMO energy (Hartree): -0.2218
LUMO energy (Hartree): -0.0457
HOMO-LUMO gap (Hartree): 0.1762
Electronic spatial extent r2 (Bohr^2): 1271.0625
Zero-point vibrational energy (Hartree): 0.124278
Internal energy at 0 K (Hartree): -437.918995
Internal energy at 298.15 K (Hartree): -437.910784
Enthalpy at 298.15 K (Hartree): -437.90984
Free energy at 298.15 K (Hartree): -437.95258
Heat capacity at 298.15 K (cal/mol K): 29.514
Atomization energy at 0 K (kcal/mol): -1646.2278183971
Atomization energy at 298.15 K (kcal/mol): -1655.2959509561
Atomization enthalpy at 298.15 K (kcal/mol): -1664.185870959
Atomization free energy at 298.15 K (kcal/mol): -1537.5401220521