Molecule SMILES: C1C(CO1)OC(=O)CO
Rotational constants A, B, C (GHz): 5.21382, 0.78474, 0.73115
Dipole moment mu (Debye): 1.6682
Isotropic polarizability alpha (Bohr^3): 65.36
HOMO energy (Hartree): -0.2631
LUMO energy (Hartree): -0.0065
HOMO-LUMO gap (Hartree): 0.2566
Electronic spatial extent r2 (Bohr^2): 1515.4141
Zero-point vibrational energy (Hartree): 0.13418
Internal energy at 0 K (Hartree): -496.098427
Internal energy at 298.15 K (Hartree): -496.089201
Enthalpy at 298.15 K (Hartree): -496.088256
Free energy at 298.15 K (Hartree): -496.134314
Heat capacity at 298.15 K (cal/mol K): 31.438
Atomization energy at 0 K (kcal/mol): -1634.0754791031
Atomization energy at 298.15 K (kcal/mol): -1643.394615262
Atomization enthalpy at 298.15 K (kcal/mol): -1652.876903761
Atomization free energy at 298.15 K (kcal/mol): -1519.9428871651