Molecule SMILES: COc1ccc([nH]1)OC
Rotational constants A, B, C (GHz): 6.11105, 0.8572, 0.759
Dipole moment mu (Debye): 0.0515
Isotropic polarizability alpha (Bohr^3): 76.81
HOMO energy (Hartree): -0.1629
LUMO energy (Hartree): 0.0772
HOMO-LUMO gap (Hartree): 0.2401
Electronic spatial extent r2 (Bohr^2): 1492.1118
Zero-point vibrational energy (Hartree): 0.147033
Internal energy at 0 K (Hartree): -439.095543
Internal energy at 298.15 K (Hartree): -439.086185
Enthalpy at 298.15 K (Hartree): -439.085241
Free energy at 298.15 K (Hartree): -439.129928
Heat capacity at 298.15 K (cal/mol K): 33.628
Atomization energy at 0 K (kcal/mol): -1756.6706574151
Atomization energy at 298.15 K (kcal/mol): -1766.7961426391
Atomization enthalpy at 298.15 K (kcal/mol): -1776.872054652
Atomization free energy at 298.15 K (kcal/mol): -1635.114006498