Molecule SMILES: CC1CN=C(N1)C(C)=O
Rotational constants A, B, C (GHz): 3.32707, 1.12544, 0.93152
Dipole moment mu (Debye): 1.8769
Isotropic polarizability alpha (Bohr^3): 78.31
HOMO energy (Hartree): -0.2253
LUMO energy (Hartree): -0.0545
HOMO-LUMO gap (Hartree): 0.1709
Electronic spatial extent r2 (Bohr^2): 1306.6483
Zero-point vibrational energy (Hartree): 0.158891
Internal energy at 0 K (Hartree): -419.251752
Internal energy at 298.15 K (Hartree): -419.242444
Enthalpy at 298.15 K (Hartree): -419.2415
Free energy at 298.15 K (Hartree): -419.286474
Heat capacity at 298.15 K (cal/mol K): 33.651
Atomization energy at 0 K (kcal/mol): -1842.422272301
Atomization energy at 298.15 K (kcal/mol): -1853.467685719
Atomization enthalpy at 298.15 K (kcal/mol): -1864.136593737
Atomization free energy at 298.15 K (kcal/mol): -1714.339527784