Molecule SMILES: O=C1CC2OC(=O)OC12
Rotational constants A, B, C (GHz): 3.50115, 1.4113, 1.18772
Dipole moment mu (Debye): 4.8404
Isotropic polarizability alpha (Bohr^3): 58.37
HOMO energy (Hartree): -0.2699
LUMO energy (Hartree): -0.0671
HOMO-LUMO gap (Hartree): 0.2028
Electronic spatial extent r2 (Bohr^2): 988.1377
Zero-point vibrational energy (Hartree): 0.089171
Internal energy at 0 K (Hartree): -493.746392
Internal energy at 298.15 K (Hartree): -493.739532
Enthalpy at 298.15 K (Hartree): -493.738587
Free energy at 298.15 K (Hartree): -493.778599
Heat capacity at 298.15 K (cal/mol K): 25.217
Atomization energy at 0 K (kcal/mol): -1413.8555881161
Atomization energy at 298.15 K (kcal/mol): -1421.105199593
Atomization enthalpy at 298.15 K (kcal/mol): -1428.2155040721
Atomization free energy at 298.15 K (kcal/mol): -1324.155686602