Molecule SMILES: CC1=CC(=O)NC1=O
Rotational constants A, B, C (GHz): 3.86696, 1.83408, 1.25358
Dipole moment mu (Debye): 1.9621
Isotropic polarizability alpha (Bohr^3): 62.53
HOMO energy (Hartree): -0.266
LUMO energy (Hartree): -0.087
HOMO-LUMO gap (Hartree): 0.179
Electronic spatial extent r2 (Bohr^2): 896.2212
Zero-point vibrational energy (Hartree): 0.095907
Internal energy at 0 K (Hartree): -398.688281
Internal energy at 298.15 K (Hartree): -398.681108
Enthalpy at 298.15 K (Hartree): -398.680164
Free energy at 298.15 K (Hartree): -398.719898
Heat capacity at 298.15 K (cal/mol K): 25.832
Atomization energy at 0 K (kcal/mol): -1405.6433778331
Atomization energy at 298.15 K (kcal/mol): -1412.696578993
Atomization enthalpy at 298.15 K (kcal/mol): -1419.80813849
Atomization free energy at 298.15 K (kcal/mol): -1318.218823953