Molecule SMILES: OC1C(=O)C(O)C11CO1
Rotational constants A, B, C (GHz): 2.07295, 1.83385, 1.12874
Dipole moment mu (Debye): 1.0195
Isotropic polarizability alpha (Bohr^3): 61.55
HOMO energy (Hartree): -0.2492
LUMO energy (Hartree): -0.0556
HOMO-LUMO gap (Hartree): 0.1936
Electronic spatial extent r2 (Bohr^2): 1043.437
Zero-point vibrational energy (Hartree): 0.109251
Internal energy at 0 K (Hartree): -494.857156
Internal energy at 298.15 K (Hartree): -494.848183
Enthalpy at 298.15 K (Hartree): -494.847239
Free energy at 298.15 K (Hartree): -494.891064
Heat capacity at 298.15 K (cal/mol K): 31.751
Atomization energy at 0 K (kcal/mol): -1483.0183750781
Atomization energy at 298.15 K (kcal/mol): -1490.719165526
Atomization enthalpy at 298.15 K (kcal/mol): -1499.016089524
Atomization free energy at 298.15 K (kcal/mol): -1381.014904601