Molecule SMILES: OCC12CC1CC1CC21
Rotational constants A, B, C (GHz): 2.60111, 1.4372, 1.27813
Dipole moment mu (Debye): 1.2622
Isotropic polarizability alpha (Bohr^3): 81.37
HOMO energy (Hartree): -0.2387
LUMO energy (Hartree): 0.0745
HOMO-LUMO gap (Hartree): 0.3131
Electronic spatial extent r2 (Bohr^2): 1113.0679
Zero-point vibrational energy (Hartree): 0.184147
Internal energy at 0 K (Hartree): -387.065049
Internal energy at 298.15 K (Hartree): -387.056886
Enthalpy at 298.15 K (Hartree): -387.055942
Free energy at 298.15 K (Hartree): -387.097505
Heat capacity at 298.15 K (cal/mol K): 32.837
Atomization energy at 0 K (kcal/mol): -2022.472802162
Atomization energy at 298.15 K (kcal/mol): -2036.0150738911
Atomization enthalpy at 298.15 K (kcal/mol): -2047.869973919
Atomization free energy at 298.15 K (kcal/mol): -1880.213374317