Molecule SMILES: COCC1OCOC1C
Rotational constants A, B, C (GHz): 3.29243, 1.01354, 0.84702
Dipole moment mu (Debye): 1.6003
Isotropic polarizability alpha (Bohr^3): 75.35
HOMO energy (Hartree): -0.2513
LUMO energy (Hartree): 0.0762
HOMO-LUMO gap (Hartree): 0.3275
Electronic spatial extent r2 (Bohr^2): 1415.227
Zero-point vibrational energy (Hartree): 0.181721
Internal energy at 0 K (Hartree): -461.351034
Internal energy at 298.15 K (Hartree): -461.341299
Enthalpy at 298.15 K (Hartree): -461.340355
Free energy at 298.15 K (Hartree): -461.386998
Heat capacity at 298.15 K (cal/mol K): 34.44
Atomization energy at 0 K (kcal/mol): -1928.5792580011
Atomization energy at 298.15 K (kcal/mol): -1941.133830564
Atomization enthalpy at 298.15 K (kcal/mol): -1952.988730592
Atomization free energy at 298.15 K (kcal/mol): -1788.009084384