Molecule SMILES: O=C1CCC2OCC12
Rotational constants A, B, C (GHz): 3.39633, 2.18993, 1.58854
Dipole moment mu (Debye): 1.743
Isotropic polarizability alpha (Bohr^3): 63.6
HOMO energy (Hartree): -0.2415
LUMO energy (Hartree): -0.0248
HOMO-LUMO gap (Hartree): 0.2167
Electronic spatial extent r2 (Bohr^2): 812.2587
Zero-point vibrational energy (Hartree): 0.131971
Internal energy at 0 K (Hartree): -383.752751
Internal energy at 298.15 K (Hartree): -383.746154
Enthalpy at 298.15 K (Hartree): -383.74521
Free energy at 298.15 K (Hartree): -383.783742
Heat capacity at 298.15 K (cal/mol K): 25.153
Atomization energy at 0 K (kcal/mol): -1594.360434493
Atomization energy at 298.15 K (kcal/mol): -1604.4413665781
Atomization enthalpy at 298.15 K (kcal/mol): -1613.33191409
Atomization free energy at 298.15 K (kcal/mol): -1486.79472424