Molecule SMILES: CCOc1ccoc1
Rotational constants A, B, C (GHz): 7.24019, 1.12809, 0.98813
Dipole moment mu (Debye): 1.1044
Isotropic polarizability alpha (Bohr^3): 67.1
HOMO energy (Hartree): -0.2076
LUMO energy (Hartree): 0.0261
HOMO-LUMO gap (Hartree): 0.2337
Electronic spatial extent r2 (Bohr^2): 1159.766
Zero-point vibrational energy (Hartree): 0.130695
Internal energy at 0 K (Hartree): -383.757531
Internal energy at 298.15 K (Hartree): -383.749977
Enthalpy at 298.15 K (Hartree): -383.749033
Free energy at 298.15 K (Hartree): -383.789834
Heat capacity at 298.15 K (cal/mol K): 27.603
Atomization energy at 0 K (kcal/mol): -1597.359927513
Atomization energy at 298.15 K (kcal/mol): -1606.840333485
Atomization enthalpy at 298.15 K (kcal/mol): -1615.730880997
Atomization free energy at 298.15 K (kcal/mol): -1490.617509068