Molecule SMILES: CCc1ccc(o1)OC
Rotational constants A, B, C (GHz): 2.91689, 1.13551, 0.86751
Dipole moment mu (Debye): 1.2238
Isotropic polarizability alpha (Bohr^3): 80.6
HOMO energy (Hartree): -0.1858
LUMO energy (Hartree): 0.0372
HOMO-LUMO gap (Hartree): 0.223
Electronic spatial extent r2 (Bohr^2): 1372.8188
Zero-point vibrational energy (Hartree): 0.158325
Internal energy at 0 K (Hartree): -423.054764
Internal energy at 298.15 K (Hartree): -423.045336
Enthalpy at 298.15 K (Hartree): -423.044391
Free energy at 298.15 K (Hartree): -423.090822
Heat capacity at 298.15 K (cal/mol K): 33.485
Atomization energy at 0 K (kcal/mol): -1879.685639248
Atomization energy at 298.15 K (kcal/mol): -1890.6563790951
Atomization enthalpy at 298.15 K (kcal/mol): -1901.3246596041
Atomization free energy at 298.15 K (kcal/mol): -1752.8014369211