Molecule SMILES: O=C1CC2OC11COC21
Rotational constants A, B, C (GHz): 2.47607, 2.17889, 1.57562
Dipole moment mu (Debye): 2.2916
Isotropic polarizability alpha (Bohr^3): 65.41
HOMO energy (Hartree): -0.246
LUMO energy (Hartree): -0.0376
HOMO-LUMO gap (Hartree): 0.2084
Electronic spatial extent r2 (Bohr^2): 859.917
Zero-point vibrational energy (Hartree): 0.111899
Internal energy at 0 K (Hartree): -457.634053
Internal energy at 298.15 K (Hartree): -457.627351
Enthalpy at 298.15 K (Hartree): -457.626407
Free energy at 298.15 K (Hartree): -457.664945
Heat capacity at 298.15 K (cal/mol K): 26.902
Atomization energy at 0 K (kcal/mol): -1479.6950874141
Atomization energy at 298.15 K (kcal/mol): -1488.82157831
Atomization enthalpy at 298.15 K (kcal/mol): -1497.118502308
Atomization free energy at 298.15 K (kcal/mol): -1376.055073465