Molecule SMILES: CC1CC11COC1C
Rotational constants A, B, C (GHz): 3.18062, 1.58796, 1.41872
Dipole moment mu (Debye): 1.8124
Isotropic polarizability alpha (Bohr^3): 75.12
HOMO energy (Hartree): -0.2379
LUMO energy (Hartree): 0.0797
HOMO-LUMO gap (Hartree): 0.3175
Electronic spatial extent r2 (Bohr^2): 1008.5704
Zero-point vibrational energy (Hartree): 0.175938
Internal energy at 0 K (Hartree): -348.978513
Internal energy at 298.15 K (Hartree): -348.969964
Enthalpy at 298.15 K (Hartree): -348.96902
Free energy at 298.15 K (Hartree): -349.011359
Heat capacity at 298.15 K (cal/mol K): 31.953
Atomization energy at 0 K (kcal/mol): -1872.0187342861
Atomization energy at 298.15 K (kcal/mol): -1884.4296072881
Atomization enthalpy at 298.15 K (kcal/mol): -1895.69213882
Atomization free energy at 298.15 K (kcal/mol): -1739.1311533561