Molecule SMILES: CCOc1ccoc1C
Rotational constants A, B, C (GHz): 3.21432, 1.05137, 0.8042
Dipole moment mu (Debye): 1.5384
Isotropic polarizability alpha (Bohr^3): 80.39
HOMO energy (Hartree): -0.1908
LUMO energy (Hartree): 0.0254
HOMO-LUMO gap (Hartree): 0.2162
Electronic spatial extent r2 (Bohr^2): 1436.3971
Zero-point vibrational energy (Hartree): 0.157961
Internal energy at 0 K (Hartree): -423.053879
Internal energy at 298.15 K (Hartree): -423.044419
Enthalpy at 298.15 K (Hartree): -423.043475
Free energy at 298.15 K (Hartree): -423.089206
Heat capacity at 298.15 K (cal/mol K): 33.675
Atomization energy at 0 K (kcal/mol): -1879.1302937831
Atomization energy at 298.15 K (kcal/mol): -1890.0809533421
Atomization enthalpy at 298.15 K (kcal/mol): -1900.74986136
Atomization free energy at 298.15 K (kcal/mol): -1751.7873823771