Molecule SMILES: Cc1ccc(cc1)C=O
Rotational constants A, B, C (GHz): 5.01041, 0.9853, 0.82759
Dipole moment mu (Debye): 3.7063
Isotropic polarizability alpha (Bohr^3): 87.79
HOMO energy (Hartree): -0.2503
LUMO energy (Hartree): -0.0576
HOMO-LUMO gap (Hartree): 0.1927
Electronic spatial extent r2 (Bohr^2): 1351.9326
Zero-point vibrational energy (Hartree): 0.136782
Internal energy at 0 K (Hartree): -384.782146
Internal energy at 298.15 K (Hartree): -384.773932
Enthalpy at 298.15 K (Hartree): -384.772988
Free energy at 298.15 K (Hartree): -384.816398
Heat capacity at 298.15 K (cal/mol K): 29.974
Atomization energy at 0 K (kcal/mol): -1845.6338633631
Atomization energy at 298.15 K (kcal/mol): -1855.5899211571
Atomization enthalpy at 298.15 K (kcal/mol): -1865.072837165
Atomization free energy at 298.15 K (kcal/mol): -1731.2433652261