Molecule SMILES: CC12CC(C1)CC1OC21
Rotational constants A, B, C (GHz): 2.52421, 1.9062, 1.41379
Dipole moment mu (Debye): 1.7258
Isotropic polarizability alpha (Bohr^3): 80.79
HOMO energy (Hartree): -0.2593
LUMO energy (Hartree): 0.0879
HOMO-LUMO gap (Hartree): 0.3472
Electronic spatial extent r2 (Bohr^2): 1004.6716
Zero-point vibrational energy (Hartree): 0.184613
Internal energy at 0 K (Hartree): -387.079173
Internal energy at 298.15 K (Hartree): -387.071739
Enthalpy at 298.15 K (Hartree): -387.070794
Free energy at 298.15 K (Hartree): -387.110367
Heat capacity at 298.15 K (cal/mol K): 31.298
Atomization energy at 0 K (kcal/mol): -2031.3357392781
Atomization energy at 298.15 K (kcal/mol): -2045.3354650681
Atomization enthalpy at 298.15 K (kcal/mol): -2057.189737587
Atomization free energy at 298.15 K (kcal/mol): -1888.2843950751