Molecule SMILES: CC12CC1(C)C(O)C2
Rotational constants A, B, C (GHz): 2.76649, 1.91199, 1.53944
Dipole moment mu (Debye): 1.6654
Isotropic polarizability alpha (Bohr^3): 75.41
HOMO energy (Hartree): -0.2407
LUMO energy (Hartree): 0.0732
HOMO-LUMO gap (Hartree): 0.3139
Electronic spatial extent r2 (Bohr^2): 946.9565
Zero-point vibrational energy (Hartree): 0.175768
Internal energy at 0 K (Hartree): -348.985369
Internal energy at 298.15 K (Hartree): -348.976724
Enthalpy at 298.15 K (Hartree): -348.97578
Free energy at 298.15 K (Hartree): -349.017766
Heat capacity at 298.15 K (cal/mol K): 33.234
Atomization energy at 0 K (kcal/mol): -1876.32093599
Atomization energy at 298.15 K (kcal/mol): -1888.6715681281
Atomization enthalpy at 298.15 K (kcal/mol): -1899.93409966
Atomization free energy at 298.15 K (kcal/mol): -1743.1516035191