Molecule SMILES: CC12OC1COC21CC1
Rotational constants A, B, C (GHz): 2.39215, 1.91011, 1.32466
Dipole moment mu (Debye): 2.3081
Isotropic polarizability alpha (Bohr^3): 75.17
HOMO energy (Hartree): -0.2331
LUMO energy (Hartree): 0.0821
HOMO-LUMO gap (Hartree): 0.3151
Electronic spatial extent r2 (Bohr^2): 1017.1151
Zero-point vibrational energy (Hartree): 0.158547
Internal energy at 0 K (Hartree): -422.999995
Internal energy at 298.15 K (Hartree): -422.991941
Enthalpy at 298.15 K (Hartree): -422.990997
Free energy at 298.15 K (Hartree): -423.03221
Heat capacity at 298.15 K (cal/mol K): 31.799
Atomization energy at 0 K (kcal/mol): -1845.3175988271
Atomization energy at 298.15 K (kcal/mol): -1857.15053604
Atomization enthalpy at 298.15 K (kcal/mol): -1867.819444058
Atomization free energy at 298.15 K (kcal/mol): -1716.021879413