Molecule SMILES: OC1C(O)C2OCOC12
Rotational constants A, B, C (GHz): 2.44685, 1.86327, 1.52009
Dipole moment mu (Debye): 1.7154
Isotropic polarizability alpha (Bohr^3): 62.24
HOMO energy (Hartree): -0.2473
LUMO energy (Hartree): 0.0458
HOMO-LUMO gap (Hartree): 0.2931
Electronic spatial extent r2 (Bohr^2): 919.5723
Zero-point vibrational energy (Hartree): 0.137503
Internal energy at 0 K (Hartree): -496.073134
Internal energy at 298.15 K (Hartree): -496.065739
Enthalpy at 298.15 K (Hartree): -496.064795
Free energy at 298.15 K (Hartree): -496.105142
Heat capacity at 298.15 K (cal/mol K): 28.87
Atomization energy at 0 K (kcal/mol): -1618.2038939661
Atomization energy at 298.15 K (kcal/mol): -1628.671999104
Atomization enthalpy at 298.15 K (kcal/mol): -1638.154915112
Atomization free energy at 298.15 K (kcal/mol): -1501.6371946171