Molecule SMILES: CC1(O)C(O)C1(O)CO
Rotational constants A, B, C (GHz): 2.15706, 1.36032, 1.12085
Dipole moment mu (Debye): 4.1373
Isotropic polarizability alpha (Bohr^3): 67.84
HOMO energy (Hartree): -0.2381
LUMO energy (Hartree): 0.0474
HOMO-LUMO gap (Hartree): 0.2855
Electronic spatial extent r2 (Bohr^2): 1181.231
Zero-point vibrational energy (Hartree): 0.155467
Internal energy at 0 K (Hartree): -497.265524
Internal energy at 298.15 K (Hartree): -497.255147
Enthalpy at 298.15 K (Hartree): -497.254203
Free energy at 298.15 K (Hartree): -497.300135
Heat capacity at 298.15 K (cal/mol K): 38.638
Atomization energy at 0 K (kcal/mol): -1738.5877305621
Atomization energy at 298.15 K (kcal/mol): -1748.9617093501
Atomization enthalpy at 298.15 K (kcal/mol): -1759.6306173681
Atomization free energy at 298.15 K (kcal/mol): -1610.283475368