Molecule SMILES: CC1OCOC11CC1
Rotational constants A, B, C (GHz): 2.87181, 2.32108, 1.52867
Dipole moment mu (Debye): 1.2875
Isotropic polarizability alpha (Bohr^3): 67.35
HOMO energy (Hartree): -0.2462
LUMO energy (Hartree): 0.0869
HOMO-LUMO gap (Hartree): 0.3331
Electronic spatial extent r2 (Bohr^2): 873.0523
Zero-point vibrational energy (Hartree): 0.153721
Internal energy at 0 K (Hartree): -384.926645
Internal energy at 298.15 K (Hartree): -384.919004
Enthalpy at 298.15 K (Hartree): -384.918059
Free energy at 298.15 K (Hartree): -384.958736
Heat capacity at 298.15 K (cal/mol K): 28.904
Atomization energy at 0 K (kcal/mol): -1703.1378646251
Atomization energy at 298.15 K (kcal/mol): -1714.340782802
Atomization enthalpy at 298.15 K (kcal/mol): -1724.416694815
Atomization free energy at 298.15 K (kcal/mol): -1582.8914525