Molecule SMILES: O=C1CC2(CO2)CO1
Rotational constants A, B, C (GHz): 5.04651, 1.56782, 1.34463
Dipole moment mu (Debye): 4.4925
Isotropic polarizability alpha (Bohr^3): 57.47
HOMO energy (Hartree): -0.2696
LUMO energy (Hartree): 0.0061
HOMO-LUMO gap (Hartree): 0.2757
Electronic spatial extent r2 (Bohr^2): 882.3741
Zero-point vibrational energy (Hartree): 0.107294
Internal energy at 0 K (Hartree): -419.697313
Internal energy at 298.15 K (Hartree): -419.690631
Enthalpy at 298.15 K (Hartree): -419.689686
Free energy at 298.15 K (Hartree): -419.728571
Heat capacity at 298.15 K (cal/mol K): 24.777
Atomization energy at 0 K (kcal/mol): -1423.2393577021
Atomization energy at 298.15 K (kcal/mol): -1431.4892185251
Atomization enthalpy at 298.15 K (kcal/mol): -1439.193146518
Atomization free energy at 298.15 K (kcal/mol): -1328.9561304521