Molecule SMILES: OC1C2OC2C(O)C1O
Rotational constants A, B, C (GHz): 2.6422, 1.65678, 1.30949
Dipole moment mu (Debye): 1.4817
Isotropic polarizability alpha (Bohr^3): 62.3
HOMO energy (Hartree): -0.2614
LUMO energy (Hartree): 0.0583
HOMO-LUMO gap (Hartree): 0.3197
Electronic spatial extent r2 (Bohr^2): 983.244
Zero-point vibrational energy (Hartree): 0.1369
Internal energy at 0 K (Hartree): -496.080277
Internal energy at 298.15 K (Hartree): -496.072614
Enthalpy at 298.15 K (Hartree): -496.07167
Free energy at 298.15 K (Hartree): -496.112012
Heat capacity at 298.15 K (cal/mol K): 30.639
Atomization energy at 0 K (kcal/mol): -1622.6861907531
Atomization energy at 298.15 K (kcal/mol): -1632.986123479
Atomization enthalpy at 298.15 K (kcal/mol): -1642.469039487
Atomization free energy at 298.15 K (kcal/mol): -1505.948181447