Molecule SMILES: COc1cc(oc1)OC
Rotational constants A, B, C (GHz): 6.34665, 0.8701, 0.7727
Dipole moment mu (Debye): 1.6837
Isotropic polarizability alpha (Bohr^3): 72.92
HOMO energy (Hartree): -0.1883
LUMO energy (Hartree): 0.0457
HOMO-LUMO gap (Hartree): 0.2339
Electronic spatial extent r2 (Bohr^2): 1453.5539
Zero-point vibrational energy (Hartree): 0.134638
Internal energy at 0 K (Hartree): -458.964128
Internal energy at 298.15 K (Hartree): -458.955068
Enthalpy at 298.15 K (Hartree): -458.954124
Free energy at 298.15 K (Hartree): -458.998861
Heat capacity at 298.15 K (cal/mol K): 32.107
Atomization energy at 0 K (kcal/mol): -1686.4775006751
Atomization energy at 298.15 K (kcal/mol): -1695.9014308371
Atomization enthalpy at 298.15 K (kcal/mol): -1705.384346845
Atomization free energy at 298.15 K (kcal/mol): -1571.876787023