Molecule SMILES: COc1ccccc1
Rotational constants A, B, C (GHz): 5.06018, 1.56809, 1.2063
Dipole moment mu (Debye): 1.2422
Isotropic polarizability alpha (Bohr^3): 75.11
HOMO energy (Hartree): -0.2155
LUMO energy (Hartree): 0.0034
HOMO-LUMO gap (Hartree): 0.219
Electronic spatial extent r2 (Bohr^2): 976.7483
Zero-point vibrational energy (Hartree): 0.132764
Internal energy at 0 K (Hartree): -346.664711
Internal energy at 298.15 K (Hartree): -346.657855
Enthalpy at 298.15 K (Hartree): -346.656911
Free energy at 298.15 K (Hartree): -346.695744
Heat capacity at 298.15 K (cal/mol K): 26.352
Atomization energy at 0 K (kcal/mol): -1675.790394896
Atomization energy at 298.15 K (kcal/mol): -1685.709429659
Atomization enthalpy at 298.15 K (kcal/mol): -1694.599977171
Atomization free energy at 298.15 K (kcal/mol): -1568.507063693