Molecule SMILES: O=C1OCCC2OCC12
Rotational constants A, B, C (GHz): 2.38526, 1.90824, 1.1721
Dipole moment mu (Debye): 3.5881
Isotropic polarizability alpha (Bohr^3): 67.42
HOMO energy (Hartree): -0.2568
LUMO energy (Hartree): 0.0023
HOMO-LUMO gap (Hartree): 0.2591
Electronic spatial extent r2 (Bohr^2): 1020.996
Zero-point vibrational energy (Hartree): 0.137926
Internal energy at 0 K (Hartree): -458.982915
Internal energy at 298.15 K (Hartree): -458.975568
Enthalpy at 298.15 K (Hartree): -458.974624
Free energy at 298.15 K (Hartree): -459.01534
Heat capacity at 298.15 K (cal/mol K): 27.757
Atomization energy at 0 K (kcal/mol): -1698.2665122581
Atomization energy at 298.15 K (kcal/mol): -1708.7653653371
Atomization enthalpy at 298.15 K (kcal/mol): -1718.248281345
Atomization free energy at 298.15 K (kcal/mol): -1582.217507834