Molecule SMILES: CC1C2CCC1(C)C2=O
Rotational constants A, B, C (GHz): 2.13532, 1.69995, 1.42228
Dipole moment mu (Debye): 2.9683
Isotropic polarizability alpha (Bohr^3): 81.98
HOMO energy (Hartree): -0.2257
LUMO energy (Hartree): 0.0001
HOMO-LUMO gap (Hartree): 0.2258
Electronic spatial extent r2 (Bohr^2): 1070.2903
Zero-point vibrational energy (Hartree): 0.182957
Internal energy at 0 K (Hartree): -387.109262
Internal energy at 298.15 K (Hartree): -387.100514
Enthalpy at 298.15 K (Hartree): -387.09957
Free energy at 298.15 K (Hartree): -387.142083
Heat capacity at 298.15 K (cal/mol K): 33.979
Atomization energy at 0 K (kcal/mol): -2050.2168575791
Atomization energy at 298.15 K (kcal/mol): -2063.3920365431
Atomization enthalpy at 298.15 K (kcal/mol): -2075.246936571
Atomization free energy at 298.15 K (kcal/mol): -1908.1864705191