Molecule SMILES: COC1C(O)C(O)C1O
Rotational constants A, B, C (GHz): 2.11519, 1.63822, 1.18326
Dipole moment mu (Debye): 2.1548
Isotropic polarizability alpha (Bohr^3): 67.1
HOMO energy (Hartree): -0.239
LUMO energy (Hartree): 0.0439
HOMO-LUMO gap (Hartree): 0.2829
Electronic spatial extent r2 (Bohr^2): 1106.9484
Zero-point vibrational energy (Hartree): 0.15848
Internal energy at 0 K (Hartree): -497.266769
Internal energy at 298.15 K (Hartree): -497.25769
Enthalpy at 298.15 K (Hartree): -497.256746
Free energy at 298.15 K (Hartree): -497.300521
Heat capacity at 298.15 K (cal/mol K): 34.367
Atomization energy at 0 K (kcal/mol): -1739.3689792671
Atomization energy at 298.15 K (kcal/mol): -1750.5574647371
Atomization enthalpy at 298.15 K (kcal/mol): -1761.2263727551
Atomization free energy at 298.15 K (kcal/mol): -1610.525693842