Molecule SMILES: C1CC1C1OCC11CC1
Rotational constants A, B, C (GHz): 3.03358, 1.26946, 1.08508
Dipole moment mu (Debye): 1.6451
Isotropic polarizability alpha (Bohr^3): 82.36
HOMO energy (Hartree): -0.2425
LUMO energy (Hartree): 0.0721
HOMO-LUMO gap (Hartree): 0.3146
Electronic spatial extent r2 (Bohr^2): 1208.9932
Zero-point vibrational energy (Hartree): 0.182648
Internal energy at 0 K (Hartree): -387.040072
Internal energy at 298.15 K (Hartree): -387.03153
Enthalpy at 298.15 K (Hartree): -387.030585
Free energy at 298.15 K (Hartree): -387.073673
Heat capacity at 298.15 K (cal/mol K): 32.847
Atomization energy at 0 K (kcal/mol): -2006.7995098691
Atomization energy at 298.15 K (kcal/mol): -2020.103955687
Atomization enthalpy at 298.15 K (kcal/mol): -2031.958228206
Atomization free energy at 298.15 K (kcal/mol): -1865.258579829