Molecule SMILES: CN=COCCC=O
Rotational constants A, B, C (GHz): 14.8078, 0.58586, 0.57754
Dipole moment mu (Debye): 2.5951
Isotropic polarizability alpha (Bohr^3): 71.43
HOMO energy (Hartree): -0.2563
LUMO energy (Hartree): -0.0352
HOMO-LUMO gap (Hartree): 0.2211
Electronic spatial extent r2 (Bohr^2): 1862.6791
Zero-point vibrational energy (Hartree): 0.13869
Internal energy at 0 K (Hartree): -400.997276
Internal energy at 298.15 K (Hartree): -400.987622
Enthalpy at 298.15 K (Hartree): -400.986677
Free energy at 298.15 K (Hartree): -401.033779
Heat capacity at 298.15 K (cal/mol K): 31.247
Atomization energy at 0 K (kcal/mol): -1598.85528146
Atomization energy at 298.15 K (kcal/mol): -1607.905843767
Atomization enthalpy at 298.15 K (kcal/mol): -1617.388759775
Atomization free energy at 298.15 K (kcal/mol): -1487.75481301