Molecule SMILES: C1CC12CC3(C2)COC3
Rotational constants A, B, C (GHz): 4.57759, 0.97277, 0.94414
Dipole moment mu (Debye): 1.8675
Isotropic polarizability alpha (Bohr^3): 82.79
HOMO energy (Hartree): -0.2421
LUMO energy (Hartree): 0.0725
HOMO-LUMO gap (Hartree): 0.3146
Electronic spatial extent r2 (Bohr^2): 1327.1249
Zero-point vibrational energy (Hartree): 0.182529
Internal energy at 0 K (Hartree): -387.040169
Internal energy at 298.15 K (Hartree): -387.031746
Enthalpy at 298.15 K (Hartree): -387.030802
Free energy at 298.15 K (Hartree): -387.07416
Heat capacity at 298.15 K (cal/mol K): 32.374
Atomization energy at 0 K (kcal/mol): -2006.8603782421
Atomization energy at 298.15 K (kcal/mol): -2020.2394976311
Atomization enthalpy at 298.15 K (kcal/mol): -2032.094397659
Atomization free energy at 298.15 K (kcal/mol): -1865.5641767121