Molecule SMILES: O=CC1C=CCN1C=O
Rotational constants A, B, C (GHz): 2.3515, 1.42792, 0.9407
Dipole moment mu (Debye): 3.3917
Isotropic polarizability alpha (Bohr^3): 72.9
HOMO energy (Hartree): -0.2458
LUMO energy (Hartree): -0.0501
HOMO-LUMO gap (Hartree): 0.1956
Electronic spatial extent r2 (Bohr^2): 1189.0734
Zero-point vibrational energy (Hartree): 0.123692
Internal energy at 0 K (Hartree): -437.921724
Internal energy at 298.15 K (Hartree): -437.91338
Enthalpy at 298.15 K (Hartree): -437.912436
Free energy at 298.15 K (Hartree): -437.955811
Heat capacity at 298.15 K (cal/mol K): 29.413
Atomization energy at 0 K (kcal/mol): -1647.9402904581
Atomization energy at 298.15 K (kcal/mol): -1656.9249643201
Atomization enthalpy at 298.15 K (kcal/mol): -1665.814884323
Atomization free energy at 298.15 K (kcal/mol): -1539.567603631