Molecule SMILES: COc1cccc(c1)O
Rotational constants A, B, C (GHz): 3.64133, 1.13109, 0.86778
Dipole moment mu (Debye): 1.7706
Isotropic polarizability alpha (Bohr^3): 80.31
HOMO energy (Hartree): -0.2119
LUMO energy (Hartree): 0.0078
HOMO-LUMO gap (Hartree): 0.2198
Electronic spatial extent r2 (Bohr^2): 1294.3003
Zero-point vibrational energy (Hartree): 0.13694
Internal energy at 0 K (Hartree): -421.887876
Internal energy at 298.15 K (Hartree): -421.879828
Enthalpy at 298.15 K (Hartree): -421.878883
Free energy at 298.15 K (Hartree): -421.920391
Heat capacity at 298.15 K (cal/mol K): 31.068
Atomization energy at 0 K (kcal/mol): -1775.3045371701
Atomization energy at 298.15 K (kcal/mol): -1785.3641339491
Atomization enthalpy at 298.15 K (kcal/mol): -1794.846422448
Atomization free energy at 298.15 K (kcal/mol): -1659.5680322281