Molecule SMILES: O=C1C2OCC22COC12
Rotational constants A, B, C (GHz): 2.24427, 2.2246, 1.29197
Dipole moment mu (Debye): 4.051
Isotropic polarizability alpha (Bohr^3): 65.68
HOMO energy (Hartree): -0.2395
LUMO energy (Hartree): -0.0526
HOMO-LUMO gap (Hartree): 0.1869
Electronic spatial extent r2 (Bohr^2): 939.6277
Zero-point vibrational energy (Hartree): 0.112716
Internal energy at 0 K (Hartree): -457.692478
Internal energy at 298.15 K (Hartree): -457.685505
Enthalpy at 298.15 K (Hartree): -457.684561
Free energy at 298.15 K (Hartree): -457.724104
Heat capacity at 298.15 K (cal/mol K): 26.38
Atomization energy at 0 K (kcal/mol): -1516.3573007391
Atomization energy at 298.15 K (kcal/mol): -1525.313736696
Atomization enthalpy at 298.15 K (kcal/mol): -1533.610660694
Atomization free energy at 298.15 K (kcal/mol): -1413.1778783961