Molecule SMILES: CC1CCC11COC1
Rotational constants A, B, C (GHz): 3.17936, 1.76648, 1.42537
Dipole moment mu (Debye): 1.9716
Isotropic polarizability alpha (Bohr^3): 74.29
HOMO energy (Hartree): -0.2409
LUMO energy (Hartree): 0.0691
HOMO-LUMO gap (Hartree): 0.31
Electronic spatial extent r2 (Bohr^2): 965.516
Zero-point vibrational energy (Hartree): 0.177167
Internal energy at 0 K (Hartree): -348.974529
Internal energy at 298.15 K (Hartree): -348.966481
Enthalpy at 298.15 K (Hartree): -348.965536
Free energy at 298.15 K (Hartree): -349.007252
Heat capacity at 298.15 K (cal/mol K): 30.202
Atomization energy at 0 K (kcal/mol): -1869.5187384301
Atomization energy at 298.15 K (kcal/mol): -1882.2439934411
Atomization enthalpy at 298.15 K (kcal/mol): -1893.505897464
Atomization free energy at 298.15 K (kcal/mol): -1736.5539738931