Molecule SMILES: c1ccc(cc1)CC=O
Rotational constants A, B, C (GHz): 4.09814, 0.97622, 0.8532
Dipole moment mu (Debye): 2.6404
Isotropic polarizability alpha (Bohr^3): 83.42
HOMO energy (Hartree): -0.2415
LUMO energy (Hartree): -0.0297
HOMO-LUMO gap (Hartree): 0.2118
Electronic spatial extent r2 (Bohr^2): 1333.9023
Zero-point vibrational energy (Hartree): 0.137151
Internal energy at 0 K (Hartree): -384.769254
Internal energy at 298.15 K (Hartree): -384.761309
Enthalpy at 298.15 K (Hartree): -384.760365
Free energy at 298.15 K (Hartree): -384.803747
Heat capacity at 298.15 K (cal/mol K): 29.123
Atomization energy at 0 K (kcal/mol): -1837.544017335
Atomization energy at 298.15 K (kcal/mol): -1847.66887505
Atomization enthalpy at 298.15 K (kcal/mol): -1857.151791058
Atomization free energy at 298.15 K (kcal/mol): -1723.304748867