Molecule SMILES: OC12CC(C1)C1COC21
Rotational constants A, B, C (GHz): 2.81192, 1.83198, 1.43874
Dipole moment mu (Debye): 2.7791
Isotropic polarizability alpha (Bohr^3): 73.64
HOMO energy (Hartree): -0.2423
LUMO energy (Hartree): 0.0698
HOMO-LUMO gap (Hartree): 0.3121
Electronic spatial extent r2 (Bohr^2): 952.6527
Zero-point vibrational energy (Hartree): 0.161617
Internal energy at 0 K (Hartree): -422.989929
Internal energy at 298.15 K (Hartree): -422.982997
Enthalpy at 298.15 K (Hartree): -422.982053
Free energy at 298.15 K (Hartree): -423.020773
Heat capacity at 298.15 K (cal/mol K): 29.259
Atomization energy at 0 K (kcal/mol): -1839.0010932331
Atomization energy at 298.15 K (kcal/mol): -1851.5380955441
Atomization enthalpy at 298.15 K (kcal/mol): -1862.207003562
Atomization free energy at 298.15 K (kcal/mol): -1708.8450589801