Molecule SMILES: CCN=COCCC=O
Rotational constants A, B, C (GHz): 3.69095, 0.56308, 0.51164
Dipole moment mu (Debye): 1.006
Isotropic polarizability alpha (Bohr^3): 81.59
HOMO energy (Hartree): -0.2501
LUMO energy (Hartree): -0.0355
HOMO-LUMO gap (Hartree): 0.2146
Electronic spatial extent r2 (Bohr^2): 2139.1066
Zero-point vibrational energy (Hartree): 0.167575
Internal energy at 0 K (Hartree): -440.285191
Internal energy at 298.15 K (Hartree): -440.274545
Enthalpy at 298.15 K (Hartree): -440.273601
Free energy at 298.15 K (Hartree): -440.323302
Heat capacity at 298.15 K (cal/mol K): 36.027
Atomization energy at 0 K (kcal/mol): -1875.333864333
Atomization energy at 298.15 K (kcal/mol): -1886.428223453
Atomization enthalpy at 298.15 K (kcal/mol): -1897.690127476
Atomization free energy at 298.15 K (kcal/mol): -1742.744350178