Molecule SMILES: COC(=O)C1C(O)C1O
Rotational constants A, B, C (GHz): 3.06514, 1.09469, 1.05067
Dipole moment mu (Debye): 3.0859
Isotropic polarizability alpha (Bohr^3): 67.04
HOMO energy (Hartree): -0.2382
LUMO energy (Hartree): -0.009
HOMO-LUMO gap (Hartree): 0.2292
Electronic spatial extent r2 (Bohr^2): 1220.4644
Zero-point vibrational energy (Hartree): 0.134053
Internal energy at 0 K (Hartree): -496.107803
Internal energy at 298.15 K (Hartree): -496.098576
Enthalpy at 298.15 K (Hartree): -496.097632
Free energy at 298.15 K (Hartree): -496.142176
Heat capacity at 298.15 K (cal/mol K): 33.346
Atomization energy at 0 K (kcal/mol): -1639.9590034871
Atomization energy at 298.15 K (kcal/mol): -1649.2775121371
Atomization enthalpy at 298.15 K (kcal/mol): -1658.760428145
Atomization free energy at 298.15 K (kcal/mol): -1524.876362923