Molecule SMILES: c1cc(=O)[nH]c(=O)nc1
Rotational constants A, B, C (GHz): 2.49101, 1.77786, 1.09467
Dipole moment mu (Debye): 3.9177
Isotropic polarizability alpha (Bohr^3): 68.92
HOMO energy (Hartree): -0.2729
LUMO energy (Hartree): -0.1077
HOMO-LUMO gap (Hartree): 0.1652
Electronic spatial extent r2 (Bohr^2): 1016.8452
Zero-point vibrational energy (Hartree): 0.091206
Internal energy at 0 K (Hartree): -452.807747
Internal energy at 298.15 K (Hartree): -452.800675
Enthalpy at 298.15 K (Hartree): -452.79973
Free energy at 298.15 K (Hartree): -452.839785
Heat capacity at 298.15 K (cal/mol K): 26.082
Atomization energy at 0 K (kcal/mol): -1428.157145735
Atomization energy at 298.15 K (kcal/mol): -1435.273725304
Atomization enthalpy at 298.15 K (kcal/mol): -1442.384029783
Atomization free energy at 298.15 K (kcal/mol): -1338.247028706