Molecule SMILES: CC(O)C1OCC2OC12
Rotational constants A, B, C (GHz): 3.10461, 1.29591, 1.02917
Dipole moment mu (Debye): 2.6935
Isotropic polarizability alpha (Bohr^3): 71.26
HOMO energy (Hartree): -0.2528
LUMO energy (Hartree): 0.0695
HOMO-LUMO gap (Hartree): 0.3223
Electronic spatial extent r2 (Bohr^2): 1185.6966
Zero-point vibrational energy (Hartree): 0.158379
Internal energy at 0 K (Hartree): -460.142899
Internal energy at 298.15 K (Hartree): -460.134244
Enthalpy at 298.15 K (Hartree): -460.1333
Free energy at 298.15 K (Hartree): -460.176307
Heat capacity at 298.15 K (cal/mol K): 32.599
Atomization energy at 0 K (kcal/mol): -1798.3152922001
Atomization energy at 298.15 K (kcal/mol): -1809.7704689951
Atomization enthalpy at 298.15 K (kcal/mol): -1820.4393770131
Atomization free energy at 298.15 K (kcal/mol): -1669.512167351