Molecule SMILES: CC1CC2C1C2C(C)=O
Rotational constants A, B, C (GHz): 3.51162, 1.07198, 1.00623
Dipole moment mu (Debye): 2.4982
Isotropic polarizability alpha (Bohr^3): 84.22
HOMO energy (Hartree): -0.2298
LUMO energy (Hartree): -0.01
HOMO-LUMO gap (Hartree): 0.2198
Electronic spatial extent r2 (Bohr^2): 1313.1417
Zero-point vibrational energy (Hartree): 0.181434
Internal energy at 0 K (Hartree): -387.087578
Internal energy at 298.15 K (Hartree): -387.078372
Enthalpy at 298.15 K (Hartree): -387.077428
Free energy at 298.15 K (Hartree): -387.121971
Heat capacity at 298.15 K (cal/mol K): 34.687
Atomization energy at 0 K (kcal/mol): -2036.6099524231
Atomization energy at 298.15 K (kcal/mol): -2049.4977322651
Atomization enthalpy at 298.15 K (kcal/mol): -2061.352632293
Atomization free energy at 298.15 K (kcal/mol): -1895.566009511