Molecule SMILES: OC1CC11OC2CC12
Rotational constants A, B, C (GHz): 4.28554, 1.716, 1.60298
Dipole moment mu (Debye): 2.7909
Isotropic polarizability alpha (Bohr^3): 64.65
HOMO energy (Hartree): -0.2371
LUMO energy (Hartree): 0.0613
HOMO-LUMO gap (Hartree): 0.2984
Electronic spatial extent r2 (Bohr^2): 847.6713
Zero-point vibrational energy (Hartree): 0.129547
Internal energy at 0 K (Hartree): -383.664529
Internal energy at 298.15 K (Hartree): -383.657508
Enthalpy at 298.15 K (Hartree): -383.656564
Free energy at 298.15 K (Hartree): -383.695494
Heat capacity at 298.15 K (cal/mol K): 27.606
Atomization energy at 0 K (kcal/mol): -1539.0003354951
Atomization energy at 298.15 K (kcal/mol): -1548.815203764
Atomization enthalpy at 298.15 K (kcal/mol): -1557.705751276
Atomization free energy at 298.15 K (kcal/mol): -1431.418310008