Molecule SMILES: CC1CC2OC2C2OC12
Rotational constants A, B, C (GHz): 2.88598, 1.61251, 1.22235
Dipole moment mu (Debye): 3.1933
Isotropic polarizability alpha (Bohr^3): 73.74
HOMO energy (Hartree): -0.2637
LUMO energy (Hartree): 0.0636
HOMO-LUMO gap (Hartree): 0.3273
Electronic spatial extent r2 (Bohr^2): 1054.2802
Zero-point vibrational energy (Hartree): 0.160278
Internal energy at 0 K (Hartree): -423.000209
Internal energy at 298.15 K (Hartree): -422.992604
Enthalpy at 298.15 K (Hartree): -422.99166
Free energy at 298.15 K (Hartree): -423.03209
Heat capacity at 298.15 K (cal/mol K): 30.217
Atomization energy at 0 K (kcal/mol): -1845.4518857531
Atomization energy at 298.15 K (kcal/mol): -1857.566574507
Atomization enthalpy at 298.15 K (kcal/mol): -1868.2354825251
Atomization free energy at 298.15 K (kcal/mol): -1715.946578333