Molecule SMILES: CC1C2CCC2=CC1=O
Rotational constants A, B, C (GHz): 2.94571, 1.49591, 1.10781
Dipole moment mu (Debye): 4.0296
Isotropic polarizability alpha (Bohr^3): 83.38
HOMO energy (Hartree): -0.2304
LUMO energy (Hartree): -0.0376
HOMO-LUMO gap (Hartree): 0.1928
Electronic spatial extent r2 (Bohr^2): 1116.305
Zero-point vibrational energy (Hartree): 0.160341
Internal energy at 0 K (Hartree): -385.905643
Internal energy at 298.15 K (Hartree): -385.897699
Enthalpy at 298.15 K (Hartree): -385.896755
Free energy at 298.15 K (Hartree): -385.938179
Heat capacity at 298.15 K (cal/mol K): 30.959
Atomization energy at 0 K (kcal/mol): -1922.7867224221
Atomization energy at 298.15 K (kcal/mol): -1934.6893131341
Atomization enthalpy at 298.15 K (kcal/mol): -1945.358221152
Atomization free energy at 298.15 K (kcal/mol): -1793.9484570691