Molecule SMILES: CC(NC=O)C(C)=O
Rotational constants A, B, C (GHz): 3.9656, 1.25606, 1.05686
Dipole moment mu (Debye): 2.7853
Isotropic polarizability alpha (Bohr^3): 66.16
HOMO energy (Hartree): -0.2515
LUMO energy (Hartree): -0.0311
HOMO-LUMO gap (Hartree): 0.2204
Electronic spatial extent r2 (Bohr^2): 1122.1902
Zero-point vibrational energy (Hartree): 0.139887
Internal energy at 0 K (Hartree): -401.053282
Internal energy at 298.15 K (Hartree): -401.044088
Enthalpy at 298.15 K (Hartree): -401.043144
Free energy at 298.15 K (Hartree): -401.087702
Heat capacity at 298.15 K (cal/mol K): 31.868
Atomization energy at 0 K (kcal/mol): -1633.9995505141
Atomization energy at 298.15 K (kcal/mol): -1643.338766961
Atomization enthalpy at 298.15 K (kcal/mol): -1652.822310478
Atomization free energy at 298.15 K (kcal/mol): -1521.591980817