Molecule SMILES: CC12CC3OC(C)(C1)C23
Rotational constants A, B, C (GHz): 2.89834, 1.65032, 1.29453
Dipole moment mu (Debye): 1.6637
Isotropic polarizability alpha (Bohr^3): 82.17
HOMO energy (Hartree): -0.2332
LUMO energy (Hartree): 0.0801
HOMO-LUMO gap (Hartree): 0.3133
Electronic spatial extent r2 (Bohr^2): 1066.1933
Zero-point vibrational energy (Hartree): 0.182105
Internal energy at 0 K (Hartree): -387.060178
Internal energy at 298.15 K (Hartree): -387.052074
Enthalpy at 298.15 K (Hartree): -387.051129
Free energy at 298.15 K (Hartree): -387.092031
Heat capacity at 298.15 K (cal/mol K): 33.075
Atomization energy at 0 K (kcal/mol): -2019.4162058231
Atomization energy at 298.15 K (kcal/mol): -2032.9955005831
Atomization enthalpy at 298.15 K (kcal/mol): -2044.849773102
Atomization free energy at 298.15 K (kcal/mol): -1876.7783900511