Molecule SMILES: CC1OC11COC1
Rotational constants A, B, C (GHz): 5.74999, 1.97668, 1.76673
Dipole moment mu (Debye): 1.9948
Isotropic polarizability alpha (Bohr^3): 57.22
HOMO energy (Hartree): -0.2527
LUMO energy (Hartree): 0.0694
HOMO-LUMO gap (Hartree): 0.3221
Electronic spatial extent r2 (Bohr^2): 747.3751
Zero-point vibrational energy (Hartree): 0.123915
Internal energy at 0 K (Hartree): -345.611239
Internal energy at 298.15 K (Hartree): -345.604364
Enthalpy at 298.15 K (Hartree): -345.60342
Free energy at 298.15 K (Hartree): -345.642095
Heat capacity at 298.15 K (cal/mol K): 24.782
Atomization energy at 0 K (kcal/mol): -1409.4084318331
Atomization energy at 298.15 K (kcal/mol): -1418.425736163
Atomization enthalpy at 298.15 K (kcal/mol): -1426.723915179
Atomization free energy at 298.15 K (kcal/mol): -1310.88512627