Molecule SMILES: OC1C2C(O)C(O)C12O
Rotational constants A, B, C (GHz): 2.31232, 1.5922, 1.46223
Dipole moment mu (Debye): 0.6707
Isotropic polarizability alpha (Bohr^3): 62.9
HOMO energy (Hartree): -0.2475
LUMO energy (Hartree): 0.0639
HOMO-LUMO gap (Hartree): 0.3113
Electronic spatial extent r2 (Bohr^2): 982.5292
Zero-point vibrational energy (Hartree): 0.135322
Internal energy at 0 K (Hartree): -496.055416
Internal energy at 298.15 K (Hartree): -496.047027
Enthalpy at 298.15 K (Hartree): -496.046083
Free energy at 298.15 K (Hartree): -496.087754
Heat capacity at 298.15 K (cal/mol K): 32.94
Atomization energy at 0 K (kcal/mol): -1607.0856895041
Atomization energy at 298.15 K (kcal/mol): -1616.9300506961
Atomization enthalpy at 298.15 K (kcal/mol): -1626.4129667041
Atomization free energy at 298.15 K (kcal/mol): -1490.7260681251