Molecule SMILES: c1cc-2ccocc2c1
Rotational constants A, B, C (GHz): 3.96737, 1.62271, 1.15167
Dipole moment mu (Debye): 1.2312
Isotropic polarizability alpha (Bohr^3): 85.62
HOMO energy (Hartree): -0.1878
LUMO energy (Hartree): -0.0417
HOMO-LUMO gap (Hartree): 0.1461
Electronic spatial extent r2 (Bohr^2): 989.4922
Zero-point vibrational energy (Hartree): 0.116335
Internal energy at 0 K (Hartree): -383.54287
Internal energy at 298.15 K (Hartree): -383.536727
Enthalpy at 298.15 K (Hartree): -383.535783
Free energy at 298.15 K (Hartree): -383.573155
Heat capacity at 298.15 K (cal/mol K): 25.414
Atomization energy at 0 K (kcal/mol): -1695.828639793
Atomization energy at 298.15 K (kcal/mol): -1705.3071632381
Atomization enthalpy at 298.15 K (kcal/mol): -1713.604087236
Atomization free energy at 298.15 K (kcal/mol): -1592.319775225