Molecule SMILES: COc1ccc(o1)OC
Rotational constants A, B, C (GHz): 3.27282, 1.11825, 0.88756
Dipole moment mu (Debye): 1.1763
Isotropic polarizability alpha (Bohr^3): 73.32
HOMO energy (Hartree): -0.1905
LUMO energy (Hartree): 0.0345
HOMO-LUMO gap (Hartree): 0.225
Electronic spatial extent r2 (Bohr^2): 1312.5921
Zero-point vibrational energy (Hartree): 0.134366
Internal energy at 0 K (Hartree): -458.96656
Internal energy at 298.15 K (Hartree): -458.957363
Enthalpy at 298.15 K (Hartree): -458.956418
Free energy at 298.15 K (Hartree): -459.001857
Heat capacity at 298.15 K (cal/mol K): 31.913
Atomization energy at 0 K (kcal/mol): -1688.0036025631
Atomization energy at 298.15 K (kcal/mol): -1697.3415639921
Atomization enthalpy at 298.15 K (kcal/mol): -1706.823852491
Atomization free energy at 298.15 K (kcal/mol): -1573.7568039871