Molecule SMILES: CC1CC2(C)C(O)C12
Rotational constants A, B, C (GHz): 3.06328, 1.84595, 1.45167
Dipole moment mu (Debye): 1.5996
Isotropic polarizability alpha (Bohr^3): 75.33
HOMO energy (Hartree): -0.2364
LUMO energy (Hartree): 0.0757
HOMO-LUMO gap (Hartree): 0.3121
Electronic spatial extent r2 (Bohr^2): 965.9186
Zero-point vibrational energy (Hartree): 0.176337
Internal energy at 0 K (Hartree): -348.979917
Internal energy at 298.15 K (Hartree): -348.971412
Enthalpy at 298.15 K (Hartree): -348.970468
Free energy at 298.15 K (Hartree): -349.01203
Heat capacity at 298.15 K (cal/mol K): 32.836
Atomization energy at 0 K (kcal/mol): -1872.8997569221
Atomization energy at 298.15 K (kcal/mol): -1885.3382403201
Atomization enthalpy at 298.15 K (kcal/mol): -1896.600771852
Atomization free energy at 298.15 K (kcal/mol): -1739.552211895