Molecule SMILES: CCOCC1C2COC12
Rotational constants A, B, C (GHz): 4.55652, 0.7372, 0.72417
Dipole moment mu (Debye): 1.6745
Isotropic polarizability alpha (Bohr^3): 80.04
HOMO energy (Hartree): -0.2357
LUMO energy (Hartree): 0.08
HOMO-LUMO gap (Hartree): 0.3156
Electronic spatial extent r2 (Bohr^2): 1674.033
Zero-point vibrational energy (Hartree): 0.181438
Internal energy at 0 K (Hartree): -424.167211
Internal energy at 298.15 K (Hartree): -424.157882
Enthalpy at 298.15 K (Hartree): -424.156937
Free energy at 298.15 K (Hartree): -424.202622
Heat capacity at 298.15 K (cal/mol K): 33.727
Atomization energy at 0 K (kcal/mol): -1949.9045238571
Atomization energy at 298.15 K (kcal/mol): -1962.714492583
Atomization enthalpy at 298.15 K (kcal/mol): -1974.568765102
Atomization free energy at 298.15 K (kcal/mol): -1809.2433614351