Molecule SMILES: C1C(=O)OC1(CO)CO
Rotational constants A, B, C (GHz): 2.93803, 1.13699, 0.97564
Dipole moment mu (Debye): 2.2354
Isotropic polarizability alpha (Bohr^3): 64.16
HOMO energy (Hartree): -0.2766
LUMO energy (Hartree): 0.0033
HOMO-LUMO gap (Hartree): 0.2798
Electronic spatial extent r2 (Bohr^2): 1216.0078
Zero-point vibrational energy (Hartree): 0.134657
Internal energy at 0 K (Hartree): -496.117359
Internal energy at 298.15 K (Hartree): -496.108373
Enthalpy at 298.15 K (Hartree): -496.107429
Free energy at 298.15 K (Hartree): -496.151744
Heat capacity at 298.15 K (cal/mol K): 32.786
Atomization energy at 0 K (kcal/mol): -1645.9554794911
Atomization energy at 298.15 K (kcal/mol): -1655.42521781
Atomization enthalpy at 298.15 K (kcal/mol): -1664.908133818
Atomization free energy at 298.15 K (kcal/mol): -1530.8803690351