Molecule SMILES: O=C1OC2CC1CO2
Rotational constants A, B, C (GHz): 3.86647, 2.20557, 2.02939
Dipole moment mu (Debye): 3.9155
Isotropic polarizability alpha (Bohr^3): 55.77
HOMO energy (Hartree): -0.2701
LUMO energy (Hartree): 0.005
HOMO-LUMO gap (Hartree): 0.2751
Electronic spatial extent r2 (Bohr^2): 705.5634
Zero-point vibrational energy (Hartree): 0.110194
Internal energy at 0 K (Hartree): -419.720723
Internal energy at 298.15 K (Hartree): -419.715121
Enthalpy at 298.15 K (Hartree): -419.714176
Free energy at 298.15 K (Hartree): -419.750398
Heat capacity at 298.15 K (cal/mol K): 22.223
Atomization energy at 0 K (kcal/mol): -1437.9293433921
Atomization energy at 298.15 K (kcal/mol): -1446.856913935
Atomization enthalpy at 298.15 K (kcal/mol): -1454.560841928
Atomization free energy at 298.15 K (kcal/mol): -1342.652769395