Molecule SMILES: COc1ccccc1F
Rotational constants A, B, C (GHz): 2.53632, 1.56229, 0.97277
Dipole moment mu (Debye): 2.1875
Isotropic polarizability alpha (Bohr^3): 76.08
HOMO energy (Hartree): -0.2183
LUMO energy (Hartree): 0.002
HOMO-LUMO gap (Hartree): 0.2203
Electronic spatial extent r2 (Bohr^2): 1154.61
Zero-point vibrational energy (Hartree): 0.124719
Internal energy at 0 K (Hartree): -445.906529
Internal energy at 298.15 K (Hartree): -445.898845
Enthalpy at 298.15 K (Hartree): -445.897901
Free energy at 298.15 K (Hartree): -445.938833
Heat capacity at 298.15 K (cal/mol K): 29.276
Atomization energy at 0 K (kcal/mol): -1690.4496326451
Atomization energy at 298.15 K (kcal/mol): -1699.849089956
Atomization enthalpy at 298.15 K (kcal/mol): -1708.739009959
Atomization free energy at 298.15 K (kcal/mol): -1581.353427941