Molecule SMILES: C1CC(=NO)C(=C1)C=O
Rotational constants A, B, C (GHz): 1.90533, 1.75875, 0.92597
Dipole moment mu (Debye): 2.8046
Isotropic polarizability alpha (Bohr^3): 77.87
HOMO energy (Hartree): -0.2341
LUMO energy (Hartree): -0.0678
HOMO-LUMO gap (Hartree): 0.1663
Electronic spatial extent r2 (Bohr^2): 1198.8455
Zero-point vibrational energy (Hartree): 0.123505
Internal energy at 0 K (Hartree): -437.871967
Internal energy at 298.15 K (Hartree): -437.863355
Enthalpy at 298.15 K (Hartree): -437.86241
Free energy at 298.15 K (Hartree): -437.906419
Heat capacity at 298.15 K (cal/mol K): 30.756
Atomization energy at 0 K (kcal/mol): -1616.717325145
Atomization energy at 298.15 K (kcal/mol): -1625.5338265951
Atomization enthalpy at 298.15 K (kcal/mol): -1634.423119089
Atomization free energy at 298.15 K (kcal/mol): -1508.5736791031