Molecule SMILES: CC(=O)C(=O)N(C)C=O
Rotational constants A, B, C (GHz): 3.3446, 1.09095, 0.85168
Dipole moment mu (Debye): 2.52
Isotropic polarizability alpha (Bohr^3): 68.62
HOMO energy (Hartree): -0.2546
LUMO energy (Hartree): -0.0866
HOMO-LUMO gap (Hartree): 0.168
Electronic spatial extent r2 (Bohr^2): 1304.5045
Zero-point vibrational energy (Hartree): 0.121173
Internal energy at 0 K (Hartree): -475.085827
Internal energy at 298.15 K (Hartree): -475.075978
Enthalpy at 298.15 K (Hartree): -475.075034
Free energy at 298.15 K (Hartree): -475.121981
Heat capacity at 298.15 K (cal/mol K): 33.309
Atomization energy at 0 K (kcal/mol): -1614.240547122
Atomization energy at 298.15 K (kcal/mol): -1622.2801924301
Atomization enthalpy at 298.15 K (kcal/mol): -1631.170112433
Atomization free energy at 298.15 K (kcal/mol): -1506.908897726