Molecule SMILES: CC1C2OCC22COC12
Rotational constants A, B, C (GHz): 2.44424, 1.897, 1.25582
Dipole moment mu (Debye): 0.9877
Isotropic polarizability alpha (Bohr^3): 74.94
HOMO energy (Hartree): -0.2435
LUMO energy (Hartree): 0.06
HOMO-LUMO gap (Hartree): 0.3034
Electronic spatial extent r2 (Bohr^2): 1029.8633
Zero-point vibrational energy (Hartree): 0.159659
Internal energy at 0 K (Hartree): -422.960844
Internal energy at 298.15 K (Hartree): -422.953131
Enthalpy at 298.15 K (Hartree): -422.952187
Free energy at 298.15 K (Hartree): -422.992918
Heat capacity at 298.15 K (cal/mol K): 30.028
Atomization energy at 0 K (kcal/mol): -1820.7499939681
Atomization energy at 298.15 K (kcal/mol): -1832.79691175
Atomization enthalpy at 298.15 K (kcal/mol): -1843.465819768
Atomization free energy at 298.15 K (kcal/mol): -1691.365795785