Molecule SMILES: CCOCC(O)COC
Rotational constants A, B, C (GHz): 2.82735, 0.67511, 0.56633
Dipole moment mu (Debye): 1.7284
Isotropic polarizability alpha (Bohr^3): 80.7
HOMO energy (Hartree): -0.2529
LUMO energy (Hartree): 0.0778
HOMO-LUMO gap (Hartree): 0.3306
Electronic spatial extent r2 (Bohr^2): 2023.1249
Zero-point vibrational energy (Hartree): 0.202583
Internal energy at 0 K (Hartree): -462.542794
Internal energy at 298.15 K (Hartree): -462.531284
Enthalpy at 298.15 K (Hartree): -462.530339
Free energy at 298.15 K (Hartree): -462.580851
Heat capacity at 298.15 K (cal/mol K): 39.641
Atomization energy at 0 K (kcal/mol): -2048.5677639271
Atomization energy at 298.15 K (kcal/mol): -2061.785613503
Atomization enthalpy at 298.15 K (kcal/mol): -2074.825878032
Atomization free energy at 298.15 K (kcal/mol): -1895.940004875