Molecule SMILES: CN1C(C=O)C1C(C)=O
Rotational constants A, B, C (GHz): 2.12828, 1.60274, 1.2963
Dipole moment mu (Debye): 3.3503
Isotropic polarizability alpha (Bohr^3): 74.25
HOMO energy (Hartree): -0.236
LUMO energy (Hartree): -0.0545
HOMO-LUMO gap (Hartree): 0.1815
Electronic spatial extent r2 (Bohr^2): 1078.3078
Zero-point vibrational energy (Hartree): 0.143899
Internal energy at 0 K (Hartree): -439.072877
Internal energy at 298.15 K (Hartree): -439.063143
Enthalpy at 298.15 K (Hartree): -439.062199
Free energy at 298.15 K (Hartree): -439.10755
Heat capacity at 298.15 K (cal/mol K): 34.367
Atomization energy at 0 K (kcal/mol): -1742.4475384211
Atomization energy at 298.15 K (kcal/mol): -1752.337080261
Atomization enthalpy at 298.15 K (kcal/mol): -1762.412992274
Atomization free energy at 298.15 K (kcal/mol): -1621.071610096