Molecule SMILES: CC1C(=O)NC=CC1=O
Rotational constants A, B, C (GHz): 2.26782, 1.86562, 1.05144
Dipole moment mu (Debye): 3.8811
Isotropic polarizability alpha (Bohr^3): 73.41
HOMO energy (Hartree): -0.2457
LUMO energy (Hartree): -0.06
HOMO-LUMO gap (Hartree): 0.1857
Electronic spatial extent r2 (Bohr^2): 1079.1574
Zero-point vibrational energy (Hartree): 0.125114
Internal energy at 0 K (Hartree): -437.963764
Internal energy at 298.15 K (Hartree): -437.955705
Enthalpy at 298.15 K (Hartree): -437.954761
Free energy at 298.15 K (Hartree): -437.996724
Heat capacity at 298.15 K (cal/mol K): 30.073
Atomization energy at 0 K (kcal/mol): -1674.3207688181
Atomization energy at 298.15 K (kcal/mol): -1683.484282745
Atomization enthalpy at 298.15 K (kcal/mol): -1692.374202748
Atomization free energy at 298.15 K (kcal/mol): -1565.240879348