Molecule SMILES: OCC(O)C1(O)COC1
Rotational constants A, B, C (GHz): 2.84388, 1.0607, 1.00233
Dipole moment mu (Debye): 3.0937
Isotropic polarizability alpha (Bohr^3): 66.98
HOMO energy (Hartree): -0.2547
LUMO energy (Hartree): 0.0432
HOMO-LUMO gap (Hartree): 0.2979
Electronic spatial extent r2 (Bohr^2): 1265.6619
Zero-point vibrational energy (Hartree): 0.157685
Internal energy at 0 K (Hartree): -497.261601
Internal energy at 298.15 K (Hartree): -497.252153
Enthalpy at 298.15 K (Hartree): -497.251209
Free energy at 298.15 K (Hartree): -497.295957
Heat capacity at 298.15 K (cal/mol K): 35.072
Atomization energy at 0 K (kcal/mol): -1736.1260127551
Atomization energy at 298.15 K (kcal/mol): -1747.082947404
Atomization enthalpy at 298.15 K (kcal/mol): -1757.751855422
Atomization free energy at 298.15 K (kcal/mol): -1607.661742766