Molecule SMILES: O=C1OCOC2CCC12
Rotational constants A, B, C (GHz): 2.32864, 2.02919, 1.22054
Dipole moment mu (Debye): 3.7332
Isotropic polarizability alpha (Bohr^3): 67.34
HOMO energy (Hartree): -0.2672
LUMO energy (Hartree): 0.0045
HOMO-LUMO gap (Hartree): 0.2717
Electronic spatial extent r2 (Bohr^2): 1000.0395
Zero-point vibrational energy (Hartree): 0.13789
Internal energy at 0 K (Hartree): -458.987257
Internal energy at 298.15 K (Hartree): -458.980003
Enthalpy at 298.15 K (Hartree): -458.979059
Free energy at 298.15 K (Hartree): -459.019482
Heat capacity at 298.15 K (cal/mol K): 27.78
Atomization energy at 0 K (kcal/mol): -1700.9911563361
Atomization energy at 298.15 K (kcal/mol): -1711.548367752
Atomization enthalpy at 298.15 K (kcal/mol): -1721.03128376
Atomization free energy at 298.15 K (kcal/mol): -1584.816650112