Molecule SMILES: c1ccc(cc1)C=O
Rotational constants A, B, C (GHz): 5.256, 1.56596, 1.2065
Dipole moment mu (Debye): 3.2146
Isotropic polarizability alpha (Bohr^3): 73.64
HOMO energy (Hartree): -0.2541
LUMO energy (Hartree): -0.062
HOMO-LUMO gap (Hartree): 0.1921
Electronic spatial extent r2 (Bohr^2): 932.1798
Zero-point vibrational energy (Hartree): 0.10962
Internal energy at 0 K (Hartree): -345.487298
Internal energy at 298.15 K (Hartree): -345.480999
Enthalpy at 298.15 K (Hartree): -345.480055
Free energy at 298.15 K (Hartree): -345.517825
Heat capacity at 298.15 K (cal/mol K): 23.879
Atomization energy at 0 K (kcal/mol): -1564.804760593
Atomization energy at 298.15 K (kcal/mol): -1573.296212381
Atomization enthalpy at 298.15 K (kcal/mol): -1581.000767883
Atomization free energy at 298.15 K (kcal/mol): -1470.5748716081