Molecule SMILES: c1ccccoccc1
Rotational constants A, B, C (GHz): 2.12044, 1.88201, 1.09991
Dipole moment mu (Debye): 0.1984
Isotropic polarizability alpha (Bohr^3): 89.81
HOMO energy (Hartree): -0.2169
LUMO energy (Hartree): -0.0227
HOMO-LUMO gap (Hartree): 0.1942
Electronic spatial extent r2 (Bohr^2): 1098.9518
Zero-point vibrational energy (Hartree): 0.137359
Internal energy at 0 K (Hartree): -384.674793
Internal energy at 298.15 K (Hartree): -384.666996
Enthalpy at 298.15 K (Hartree): -384.666052
Free energy at 298.15 K (Hartree): -384.707609
Heat capacity at 298.15 K (cal/mol K): 29.578
Atomization energy at 0 K (kcal/mol): -1778.2688896861
Atomization energy at 298.15 K (kcal/mol): -1788.4866187331
Atomization enthalpy at 298.15 K (kcal/mol): -1797.969534741
Atomization free energy at 298.15 K (kcal/mol): -1662.977288625