Molecule SMILES: OC12COC1C(=O)OC2
Rotational constants A, B, C (GHz): 2.76917, 1.6069, 1.29791
Dipole moment mu (Debye): 5.5967
Isotropic polarizability alpha (Bohr^3): 60.5
HOMO energy (Hartree): -0.2585
LUMO energy (Hartree): -0.014
HOMO-LUMO gap (Hartree): 0.2445
Electronic spatial extent r2 (Bohr^2): 973.2327
Zero-point vibrational energy (Hartree): 0.112363
Internal energy at 0 K (Hartree): -494.904184
Internal energy at 298.15 K (Hartree): -494.896453
Enthalpy at 298.15 K (Hartree): -494.895509
Free energy at 298.15 K (Hartree): -494.937092
Heat capacity at 298.15 K (cal/mol K): 28.253
Atomization energy at 0 K (kcal/mol): -1512.5288683301
Atomization energy at 298.15 K (kcal/mol): -1521.009024956
Atomization enthalpy at 298.15 K (kcal/mol): -1529.305948954
Atomization free energy at 298.15 K (kcal/mol): -1409.8978888531