Molecule SMILES: c1coccc(=O)c1=O
Rotational constants A, B, C (GHz): 2.72029, 1.66143, 1.03146
Dipole moment mu (Debye): 5.6914
Isotropic polarizability alpha (Bohr^3): 70.5
HOMO energy (Hartree): -0.2461
LUMO energy (Hartree): -0.0834
HOMO-LUMO gap (Hartree): 0.1626
Electronic spatial extent r2 (Bohr^2): 1045.9679
Zero-point vibrational energy (Hartree): 0.090137
Internal energy at 0 K (Hartree): -456.591501
Internal energy at 298.15 K (Hartree): -456.584306
Enthalpy at 298.15 K (Hartree): -456.583361
Free energy at 298.15 K (Hartree): -456.624111
Heat capacity at 298.15 K (cal/mol K): 26.29
Atomization energy at 0 K (kcal/mol): -1453.3359443601
Atomization energy at 298.15 K (kcal/mol): -1460.3759678311
Atomization enthalpy at 298.15 K (kcal/mol): -1467.4862723101
Atomization free energy at 298.15 K (kcal/mol): -1364.144952645