Molecule SMILES: COCc1ccccc1
Rotational constants A, B, C (GHz): 4.79268, 0.9038, 0.76946
Dipole moment mu (Debye): 1.2319
Isotropic polarizability alpha (Bohr^3): 86.55
HOMO energy (Hartree): -0.235
LUMO energy (Hartree): 0.0035
HOMO-LUMO gap (Hartree): 0.2385
Electronic spatial extent r2 (Bohr^2): 1484.3398
Zero-point vibrational energy (Hartree): 0.160681
Internal energy at 0 K (Hartree): -385.946419
Internal energy at 298.15 K (Hartree): -385.937893
Enthalpy at 298.15 K (Hartree): -385.936948
Free energy at 298.15 K (Hartree): -385.981305
Heat capacity at 298.15 K (cal/mol K): 31.164
Atomization energy at 0 K (kcal/mol): -1948.374029406
Atomization energy at 298.15 K (kcal/mol): -1959.91140988
Atomization enthalpy at 298.15 K (kcal/mol): -1970.579690389
Atomization free energy at 298.15 K (kcal/mol): -1821.0104102031