Molecule SMILES: O=C1OC23CC12COC3
Rotational constants A, B, C (GHz): 3.22977, 1.61102, 1.45481
Dipole moment mu (Debye): 2.9895
Isotropic polarizability alpha (Bohr^3): 63.77
HOMO energy (Hartree): -0.2701
LUMO energy (Hartree): -0.0058
HOMO-LUMO gap (Hartree): 0.2644
Electronic spatial extent r2 (Bohr^2): 912.2532
Zero-point vibrational energy (Hartree): 0.11403
Internal energy at 0 K (Hartree): -457.741404
Internal energy at 298.15 K (Hartree): -457.734725
Enthalpy at 298.15 K (Hartree): -457.733781
Free energy at 298.15 K (Hartree): -457.772467
Heat capacity at 298.15 K (cal/mol K): 26.142
Atomization energy at 0 K (kcal/mol): -1547.0588060731
Atomization energy at 298.15 K (kcal/mol): -1556.1997296761
Atomization enthalpy at 298.15 K (kcal/mol): -1564.496653674
Atomization free energy at 298.15 K (kcal/mol): -1443.5260961631