Molecule SMILES: CC1C2CC(=O)C1(C)O2
Rotational constants A, B, C (GHz): 1.99166, 1.77366, 1.6206
Dipole moment mu (Debye): 2.8152
Isotropic polarizability alpha (Bohr^3): 74.59
HOMO energy (Hartree): -0.2275
LUMO energy (Hartree): -0.0162
HOMO-LUMO gap (Hartree): 0.2112
Electronic spatial extent r2 (Bohr^2): 1007.529
Zero-point vibrational energy (Hartree): 0.158151
Internal energy at 0 K (Hartree): -423.034234
Internal energy at 298.15 K (Hartree): -423.025695
Enthalpy at 298.15 K (Hartree): -423.024751
Free energy at 298.15 K (Hartree): -423.067052
Heat capacity at 298.15 K (cal/mol K): 32.721
Atomization energy at 0 K (kcal/mol): -1866.8028794781
Atomization energy at 298.15 K (kcal/mol): -1878.331474826
Atomization enthalpy at 298.15 K (kcal/mol): -1889.000382844
Atomization free energy at 298.15 K (kcal/mol): -1737.885547991