Molecule SMILES: Cc1cc(=O)[nH]c(=O)[nH]1
Rotational constants A, B, C (GHz): 2.01817, 1.83116, 0.96584
Dipole moment mu (Debye): 4.7724
Isotropic polarizability alpha (Bohr^3): 71.07
HOMO energy (Hartree): -0.2453
LUMO energy (Hartree): -0.035
HOMO-LUMO gap (Hartree): 0.2102
Electronic spatial extent r2 (Bohr^2): 1146.7051
Zero-point vibrational energy (Hartree): 0.11464
Internal energy at 0 K (Hartree): -454.060709
Internal energy at 298.15 K (Hartree): -454.05289
Enthalpy at 298.15 K (Hartree): -454.051946
Free energy at 298.15 K (Hartree): -454.093173
Heat capacity at 298.15 K (cal/mol K): 29.296
Atomization energy at 0 K (kcal/mol): -1586.550457479
Atomization energy at 298.15 K (kcal/mol): -1594.975393313
Atomization enthalpy at 298.15 K (kcal/mol): -1603.272317311
Atomization free energy at 298.15 K (kcal/mol): -1483.536697512