Molecule SMILES: CC1=CC(=O)C(=O)N1
Rotational constants A, B, C (GHz): 3.80441, 1.82512, 1.24293
Dipole moment mu (Debye): 6.5175
Isotropic polarizability alpha (Bohr^3): 63.54
HOMO energy (Hartree): -0.2372
LUMO energy (Hartree): -0.0868
HOMO-LUMO gap (Hartree): 0.1503
Electronic spatial extent r2 (Bohr^2): 908.8516
Zero-point vibrational energy (Hartree): 0.095146
Internal energy at 0 K (Hartree): -398.663468
Internal energy at 298.15 K (Hartree): -398.656148
Enthalpy at 298.15 K (Hartree): -398.655204
Free energy at 298.15 K (Hartree): -398.695124
Heat capacity at 298.15 K (cal/mol K): 26.432
Atomization energy at 0 K (kcal/mol): -1390.0729970161
Atomization energy at 298.15 K (kcal/mol): -1397.033954353
Atomization enthalpy at 298.15 K (kcal/mol): -1404.1455138501
Atomization free energy at 298.15 K (kcal/mol): -1302.672915987