Molecule SMILES: COC1C2OC(CO)C12
Rotational constants A, B, C (GHz): 2.54502, 1.29368, 1.07917
Dipole moment mu (Debye): 2.8555
Isotropic polarizability alpha (Bohr^3): 71.54
HOMO energy (Hartree): -0.2364
LUMO energy (Hartree): 0.0595
HOMO-LUMO gap (Hartree): 0.2959
Electronic spatial extent r2 (Bohr^2): 1196.2599
Zero-point vibrational energy (Hartree): 0.157943
Internal energy at 0 K (Hartree): -460.091865
Internal energy at 298.15 K (Hartree): -460.082794
Enthalpy at 298.15 K (Hartree): -460.08185
Free energy at 298.15 K (Hartree): -460.126215
Heat capacity at 298.15 K (cal/mol K): 33.071
Atomization energy at 0 K (kcal/mol): -1766.2909978941
Atomization energy at 298.15 K (kcal/mol): -1777.485130945
Atomization enthalpy at 298.15 K (kcal/mol): -1788.154038963
Atomization free energy at 298.15 K (kcal/mol): -1638.078986523