Molecule SMILES: COC=NCC=O
Rotational constants A, B, C (GHz): 12.01043, 0.92905, 0.91567
Dipole moment mu (Debye): 4.0775
Isotropic polarizability alpha (Bohr^3): 59.52
HOMO energy (Hartree): -0.2425
LUMO energy (Hartree): -0.0217
HOMO-LUMO gap (Hartree): 0.2208
Electronic spatial extent r2 (Bohr^2): 1218.5948
Zero-point vibrational energy (Hartree): 0.11026
Internal energy at 0 K (Hartree): -361.708021
Internal energy at 298.15 K (Hartree): -361.699687
Enthalpy at 298.15 K (Hartree): -361.698743
Free energy at 298.15 K (Hartree): -361.742241
Heat capacity at 298.15 K (cal/mol K): 26.479
Atomization energy at 0 K (kcal/mol): -1321.535836527
Atomization energy at 298.15 K (kcal/mol): -1328.748424973
Atomization enthalpy at 298.15 K (kcal/mol): -1336.453607984
Atomization free energy at 298.15 K (kcal/mol): -1231.500845207