Molecule SMILES: OCC12COC3C1OC23
Rotational constants A, B, C (GHz): 2.78622, 1.65599, 1.2436
Dipole moment mu (Debye): 0.2298
Isotropic polarizability alpha (Bohr^3): 66.68
HOMO energy (Hartree): -0.2415
LUMO energy (Hartree): 0.0585
HOMO-LUMO gap (Hartree): 0.3
Electronic spatial extent r2 (Bohr^2): 1002.3509
Zero-point vibrational energy (Hartree): 0.136178
Internal energy at 0 K (Hartree): -458.880903
Internal energy at 298.15 K (Hartree): -458.87352
Enthalpy at 298.15 K (Hartree): -458.872576
Free energy at 298.15 K (Hartree): -458.912826
Heat capacity at 298.15 K (cal/mol K): 28.88
Atomization energy at 0 K (kcal/mol): -1634.2530641501
Atomization energy at 298.15 K (kcal/mol): -1644.729326905
Atomization enthalpy at 298.15 K (kcal/mol): -1654.212242913
Atomization free energy at 298.15 K (kcal/mol): -1517.889050208