Molecule SMILES: CC1C(O)C(=O)NC1=O
Rotational constants A, B, C (GHz): 2.40803, 1.63296, 1.08585
Dipole moment mu (Debye): 0.5191
Isotropic polarizability alpha (Bohr^3): 65.64
HOMO energy (Hartree): -0.2637
LUMO energy (Hartree): -0.0286
HOMO-LUMO gap (Hartree): 0.2351
Electronic spatial extent r2 (Bohr^2): 1076.6036
Zero-point vibrational energy (Hartree): 0.124717
Internal energy at 0 K (Hartree): -475.104617
Internal energy at 298.15 K (Hartree): -475.096268
Enthalpy at 298.15 K (Hartree): -475.095324
Free energy at 298.15 K (Hartree): -475.137768
Heat capacity at 298.15 K (cal/mol K): 30.918
Atomization energy at 0 K (kcal/mol): -1626.0314412321
Atomization energy at 298.15 K (kcal/mol): -1635.0123500401
Atomization enthalpy at 298.15 K (kcal/mol): -1643.9022700431
Atomization free energy at 298.15 K (kcal/mol): -1516.815382309