Molecule SMILES: OC1C(O)C2(CO2)C1O
Rotational constants A, B, C (GHz): 2.02392, 1.96214, 1.25305
Dipole moment mu (Debye): 3.9857
Isotropic polarizability alpha (Bohr^3): 64.34
HOMO energy (Hartree): -0.2462
LUMO energy (Hartree): 0.0317
HOMO-LUMO gap (Hartree): 0.2778
Electronic spatial extent r2 (Bohr^2): 1018.314
Zero-point vibrational energy (Hartree): 0.134312
Internal energy at 0 K (Hartree): -496.045198
Internal energy at 298.15 K (Hartree): -496.036591
Enthalpy at 298.15 K (Hartree): -496.035647
Free energy at 298.15 K (Hartree): -496.078269
Heat capacity at 298.15 K (cal/mol K): 32.734
Atomization energy at 0 K (kcal/mol): -1600.6738025421
Atomization energy at 298.15 K (kcal/mol): -1610.381366772
Atomization enthalpy at 298.15 K (kcal/mol): -1619.86428278
Atomization free energy at 298.15 K (kcal/mol): -1484.7741452601