Molecule SMILES: O=CCOCC1CCO1
Rotational constants A, B, C (GHz): 3.90443, 0.70945, 0.66686
Dipole moment mu (Debye): 3.3311
Isotropic polarizability alpha (Bohr^3): 73.08
HOMO energy (Hartree): -0.2461
LUMO energy (Hartree): -0.0301
HOMO-LUMO gap (Hartree): 0.2159
Electronic spatial extent r2 (Bohr^2): 1701.2676
Zero-point vibrational energy (Hartree): 0.15667
Internal energy at 0 K (Hartree): -460.130904
Internal energy at 298.15 K (Hartree): -460.121318
Enthalpy at 298.15 K (Hartree): -460.120374
Free energy at 298.15 K (Hartree): -460.167985
Heat capacity at 298.15 K (cal/mol K): 32.71
Atomization energy at 0 K (kcal/mol): -1790.7883217451
Atomization energy at 298.15 K (kcal/mol): -1801.659287661
Atomization enthalpy at 298.15 K (kcal/mol): -1812.328195679
Atomization free energy at 298.15 K (kcal/mol): -1664.290037453