Molecule SMILES: CC1C2OC2C2OC12C
Rotational constants A, B, C (GHz): 2.51877, 1.84748, 1.35746
Dipole moment mu (Debye): 3.1902
Isotropic polarizability alpha (Bohr^3): 73.49
HOMO energy (Hartree): -0.2574
LUMO energy (Hartree): 0.0602
HOMO-LUMO gap (Hartree): 0.3176
Electronic spatial extent r2 (Bohr^2): 1006.6849
Zero-point vibrational energy (Hartree): 0.15838
Internal energy at 0 K (Hartree): -423.000299
Internal energy at 298.15 K (Hartree): -422.99217
Enthalpy at 298.15 K (Hartree): -422.991226
Free energy at 298.15 K (Hartree): -423.032499
Heat capacity at 298.15 K (cal/mol K): 31.824
Atomization energy at 0 K (kcal/mol): -1845.5083615631
Atomization energy at 298.15 K (kcal/mol): -1857.294235601
Atomization enthalpy at 298.15 K (kcal/mol): -1867.963143619
Atomization free energy at 298.15 K (kcal/mol): -1716.203229514