Molecule SMILES: CC1OC11CCC11CC1
Rotational constants A, B, C (GHz): 2.81812, 1.31906, 1.1078
Dipole moment mu (Debye): 1.6889
Isotropic polarizability alpha (Bohr^3): 83.49
HOMO energy (Hartree): -0.2517
LUMO energy (Hartree): 0.0734
HOMO-LUMO gap (Hartree): 0.3251
Electronic spatial extent r2 (Bohr^2): 1209.0983
Zero-point vibrational energy (Hartree): 0.181284
Internal energy at 0 K (Hartree): -387.054381
Internal energy at 298.15 K (Hartree): -387.045474
Enthalpy at 298.15 K (Hartree): -387.04453
Free energy at 298.15 K (Hartree): -387.087924
Heat capacity at 298.15 K (cal/mol K): 34.341
Atomization energy at 0 K (kcal/mol): -2015.77853615
Atomization energy at 298.15 K (kcal/mol): -2028.853941183
Atomization enthalpy at 298.15 K (kcal/mol): -2040.708841211
Atomization free energy at 298.15 K (kcal/mol): -1874.201210588