Molecule SMILES: CCCC(=O)N(C)C=N
Rotational constants A, B, C (GHz): 4.17973, 0.76713, 0.65871
Dipole moment mu (Debye): 1.9393
Isotropic polarizability alpha (Bohr^3): 83.96
HOMO energy (Hartree): -0.2471
LUMO energy (Hartree): -0.0117
HOMO-LUMO gap (Hartree): 0.2354
Electronic spatial extent r2 (Bohr^2): 1730.5864
Zero-point vibrational energy (Hartree): 0.181285
Internal energy at 0 K (Hartree): -420.451636
Internal energy at 298.15 K (Hartree): -420.440978
Enthalpy at 298.15 K (Hartree): -420.440034
Free energy at 298.15 K (Hartree): -420.488378
Heat capacity at 298.15 K (cal/mol K): 37.159
Atomization energy at 0 K (kcal/mol): -1967.508661343
Atomization energy at 298.15 K (kcal/mol): -1979.484043099
Atomization enthalpy at 298.15 K (kcal/mol): -1991.3389431271
Atomization free energy at 298.15 K (kcal/mol): -1827.3225232341