Molecule SMILES: O=CC12OC1C1OC21
Rotational constants A, B, C (GHz): 4.59667, 1.82514, 1.54337
Dipole moment mu (Debye): 2.7901
Isotropic polarizability alpha (Bohr^3): 55.41
HOMO energy (Hartree): -0.2637
LUMO energy (Hartree): -0.0512
HOMO-LUMO gap (Hartree): 0.2125
Electronic spatial extent r2 (Bohr^2): 781.6903
Zero-point vibrational energy (Hartree): 0.081404
Internal energy at 0 K (Hartree): -418.379152
Internal energy at 298.15 K (Hartree): -418.372851
Enthalpy at 298.15 K (Hartree): -418.371907
Free energy at 298.15 K (Hartree): -418.409735
Heat capacity at 298.15 K (cal/mol K): 23.478
Atomization energy at 0 K (kcal/mol): -1223.933086667
Atomization energy at 298.15 K (kcal/mol): -1230.6449229311
Atomization enthalpy at 298.15 K (kcal/mol): -1237.1634864231
Atomization free energy at 298.15 K (kcal/mol): -1142.597252614