Molecule SMILES: CC1(O)COC11COC1
Rotational constants A, B, C (GHz): 2.51294, 1.43046, 1.33799
Dipole moment mu (Debye): 3.6316
Isotropic polarizability alpha (Bohr^3): 70.83
HOMO energy (Hartree): -0.2448
LUMO energy (Hartree): 0.0579
HOMO-LUMO gap (Hartree): 0.3027
Electronic spatial extent r2 (Bohr^2): 1072.3682
Zero-point vibrational energy (Hartree): 0.157177
Internal energy at 0 K (Hartree): -460.119182
Internal energy at 298.15 K (Hartree): -460.11021
Enthalpy at 298.15 K (Hartree): -460.109266
Free energy at 298.15 K (Hartree): -460.152956
Heat capacity at 298.15 K (cal/mol K): 33.473
Atomization energy at 0 K (kcal/mol): -1783.4326612471
Atomization energy at 298.15 K (kcal/mol): -1794.688917689
Atomization enthalpy at 298.15 K (kcal/mol): -1805.357825707
Atomization free energy at 298.15 K (kcal/mol): -1654.8592046921