Molecule SMILES: C1C(OCO1)(CO)CO
Rotational constants A, B, C (GHz): 2.56168, 1.31368, 1.1741
Dipole moment mu (Debye): 2.1807
Isotropic polarizability alpha (Bohr^3): 66.65
HOMO energy (Hartree): -0.2532
LUMO energy (Hartree): 0.071
HOMO-LUMO gap (Hartree): 0.3242
Electronic spatial extent r2 (Bohr^2): 1132.9469
Zero-point vibrational energy (Hartree): 0.159523
Internal energy at 0 K (Hartree): -497.285695
Internal energy at 298.15 K (Hartree): -497.276828
Enthalpy at 298.15 K (Hartree): -497.275883
Free energy at 298.15 K (Hartree): -497.319563
Heat capacity at 298.15 K (cal/mol K): 32.895
Atomization energy at 0 K (kcal/mol): -1751.2452146011
Atomization energy at 298.15 K (kcal/mol): -1762.566731979
Atomization enthalpy at 298.15 K (kcal/mol): -1773.235012488
Atomization free energy at 298.15 K (kcal/mol): -1622.4747202201