Molecule SMILES: CN=CN1C(C)CC1=O
Rotational constants A, B, C (GHz): 2.52773, 1.14377, 0.83061
Dipole moment mu (Debye): 4.8686
Isotropic polarizability alpha (Bohr^3): 84.45
HOMO energy (Hartree): -0.2394
LUMO energy (Hartree): -0.0156
HOMO-LUMO gap (Hartree): 0.2238
Electronic spatial extent r2 (Bohr^2): 1421.6937
Zero-point vibrational energy (Hartree): 0.157676
Internal energy at 0 K (Hartree): -419.234963
Internal energy at 298.15 K (Hartree): -419.225396
Enthalpy at 298.15 K (Hartree): -419.224452
Free energy at 298.15 K (Hartree): -419.269871
Heat capacity at 298.15 K (cal/mol K): 34.02
Atomization energy at 0 K (kcal/mol): -1831.8870237
Atomization energy at 298.15 K (kcal/mol): -1842.769912287
Atomization enthalpy at 298.15 K (kcal/mol): -1853.438820305
Atomization free energy at 298.15 K (kcal/mol): -1703.920995857