Molecule SMILES: CC1C2CC(C)C1O2
Rotational constants A, B, C (GHz): 2.63913, 2.27798, 1.72025
Dipole moment mu (Debye): 1.7381
Isotropic polarizability alpha (Bohr^3): 73.52
HOMO energy (Hartree): -0.2396
LUMO energy (Hartree): 0.0813
HOMO-LUMO gap (Hartree): 0.3209
Electronic spatial extent r2 (Bohr^2): 880.9393
Zero-point vibrational energy (Hartree): 0.178435
Internal energy at 0 K (Hartree): -348.98832
Internal energy at 298.15 K (Hartree): -348.980799
Enthalpy at 298.15 K (Hartree): -348.979855
Free energy at 298.15 K (Hartree): -349.019594
Heat capacity at 298.15 K (cal/mol K): 29.873
Atomization energy at 0 K (kcal/mol): -1878.172715049
Atomization energy at 298.15 K (kcal/mol): -1891.2286673031
Atomization enthalpy at 298.15 K (kcal/mol): -1902.491198835
Atomization free energy at 298.15 K (kcal/mol): -1744.298689971