Molecule SMILES: CC12CC3C(CO1)C23O
Rotational constants A, B, C (GHz): 2.08784, 2.06176, 1.61674
Dipole moment mu (Debye): 1.0152
Isotropic polarizability alpha (Bohr^3): 74.07
HOMO energy (Hartree): -0.2249
LUMO energy (Hartree): 0.0685
HOMO-LUMO gap (Hartree): 0.2934
Electronic spatial extent r2 (Bohr^2): 955.2795
Zero-point vibrational energy (Hartree): 0.159275
Internal energy at 0 K (Hartree): -422.999196
Internal energy at 298.15 K (Hartree): -422.99125
Enthalpy at 298.15 K (Hartree): -422.990305
Free energy at 298.15 K (Hartree): -423.030959
Heat capacity at 298.15 K (cal/mol K): 31.939
Atomization energy at 0 K (kcal/mol): -1844.8162191361
Atomization energy at 298.15 K (kcal/mol): -1856.7169273211
Atomization enthalpy at 298.15 K (kcal/mol): -1867.38520783
Atomization free energy at 298.15 K (kcal/mol): -1715.2368656541