Molecule SMILES: OC1C2OC3(COC3)C12
Rotational constants A, B, C (GHz): 3.51339, 1.37225, 1.20168
Dipole moment mu (Debye): 2.281
Isotropic polarizability alpha (Bohr^3): 67.08
HOMO energy (Hartree): -0.244
LUMO energy (Hartree): 0.0507
HOMO-LUMO gap (Hartree): 0.2947
Electronic spatial extent r2 (Bohr^2): 1041.9428
Zero-point vibrational energy (Hartree): 0.13534
Internal energy at 0 K (Hartree): -458.882629
Internal energy at 298.15 K (Hartree): -458.874966
Enthalpy at 298.15 K (Hartree): -458.874022
Free energy at 298.15 K (Hartree): -458.91507
Heat capacity at 298.15 K (cal/mol K): 29.394
Atomization energy at 0 K (kcal/mol): -1635.3361446841
Atomization energy at 298.15 K (kcal/mol): -1645.636704919
Atomization enthalpy at 298.15 K (kcal/mol): -1655.1196209271
Atomization free energy at 298.15 K (kcal/mol): -1519.2971804041