Molecule SMILES: C1CC(=O)NC=CC1=O
Rotational constants A, B, C (GHz): 3.32218, 1.27763, 0.95917
Dipole moment mu (Debye): 2.6005
Isotropic polarizability alpha (Bohr^3): 75.71
HOMO energy (Hartree): -0.2439
LUMO energy (Hartree): -0.06
HOMO-LUMO gap (Hartree): 0.1839
Electronic spatial extent r2 (Bohr^2): 1157.1747
Zero-point vibrational energy (Hartree): 0.126533
Internal energy at 0 K (Hartree): -437.955251
Internal energy at 298.15 K (Hartree): -437.94759
Enthalpy at 298.15 K (Hartree): -437.946646
Free energy at 298.15 K (Hartree): -437.987803
Heat capacity at 298.15 K (cal/mol K): 28.916
Atomization energy at 0 K (kcal/mol): -1668.978784701
Atomization energy at 298.15 K (kcal/mol): -1678.39204721
Atomization enthalpy at 298.15 K (kcal/mol): -1687.281967213
Atomization free energy at 298.15 K (kcal/mol): -1559.6428715591