Molecule SMILES: CCN=COCC
Rotational constants A, B, C (GHz): 6.23053, 1.13497, 1.05078
Dipole moment mu (Debye): 2.8623
Isotropic polarizability alpha (Bohr^3): 68.65
HOMO energy (Hartree): -0.2422
LUMO energy (Hartree): 0.0325
HOMO-LUMO gap (Hartree): 0.2747
Electronic spatial extent r2 (Bohr^2): 1177.681
Zero-point vibrational energy (Hartree): 0.158206
Internal energy at 0 K (Hartree): -326.97667
Internal energy at 298.15 K (Hartree): -326.967955
Enthalpy at 298.15 K (Hartree): -326.967011
Free energy at 298.15 K (Hartree): -327.01049
Heat capacity at 298.15 K (cal/mol K): 30.067
Atomization energy at 0 K (kcal/mol): -1626.1061148031
Atomization energy at 298.15 K (kcal/mol): -1636.634460805
Atomization enthalpy at 298.15 K (kcal/mol): -1646.711627836
Atomization free energy at 298.15 K (kcal/mol): -1509.334220011