Molecule SMILES: CC(O)C(=O)NC(C)=O
Rotational constants A, B, C (GHz): 3.3353, 0.91471, 0.76504
Dipole moment mu (Debye): 5.4017
Isotropic polarizability alpha (Bohr^3): 71.11
HOMO energy (Hartree): -0.2575
LUMO energy (Hartree): -0.0329
HOMO-LUMO gap (Hartree): 0.2245
Electronic spatial extent r2 (Bohr^2): 1490.5112
Zero-point vibrational energy (Hartree): 0.144448
Internal energy at 0 K (Hartree): -476.284877
Internal energy at 298.15 K (Hartree): -476.274526
Enthalpy at 298.15 K (Hartree): -476.273581
Free energy at 298.15 K (Hartree): -476.321508
Heat capacity at 298.15 K (cal/mol K): 35.9
Atomization energy at 0 K (kcal/mol): -1738.803593658
Atomization energy at 298.15 K (kcal/mol): -1748.305334936
Atomization enthalpy at 298.15 K (kcal/mol): -1758.38061944
Atomization free energy at 298.15 K (kcal/mol): -1618.4003042831