Molecule SMILES: CC(NC(C)=O)C(C)=O
Rotational constants A, B, C (GHz): 3.06716, 0.94476, 0.78894
Dipole moment mu (Debye): 2.0725
Isotropic polarizability alpha (Bohr^3): 77.38
HOMO energy (Hartree): -0.2422
LUMO energy (Hartree): -0.0272
HOMO-LUMO gap (Hartree): 0.2151
Electronic spatial extent r2 (Bohr^2): 1500.6926
Zero-point vibrational energy (Hartree): 0.167406
Internal energy at 0 K (Hartree): -440.352319
Internal energy at 298.15 K (Hartree): -440.341369
Enthalpy at 298.15 K (Hartree): -440.340424
Free energy at 298.15 K (Hartree): -440.389851
Heat capacity at 298.15 K (cal/mol K): 37.788
Atomization energy at 0 K (kcal/mol): -1917.4572884851
Atomization energy at 298.15 K (kcal/mol): -1928.360884869
Atomization enthalpy at 298.15 K (kcal/mol): -1939.622161383
Atomization free energy at 298.15 K (kcal/mol): -1784.504446619