Molecule SMILES: CC1CC(=O)C=CC=C1
Rotational constants A, B, C (GHz): 2.21727, 1.59107, 0.97028
Dipole moment mu (Debye): 3.4754
Isotropic polarizability alpha (Bohr^3): 86.94
HOMO energy (Hartree): -0.2382
LUMO energy (Hartree): -0.0697
HOMO-LUMO gap (Hartree): 0.1685
Electronic spatial extent r2 (Bohr^2): 1216.2686
Zero-point vibrational energy (Hartree): 0.160285
Internal energy at 0 K (Hartree): -385.929359
Internal energy at 298.15 K (Hartree): -385.921047
Enthalpy at 298.15 K (Hartree): -385.920103
Free energy at 298.15 K (Hartree): -385.962438
Heat capacity at 298.15 K (cal/mol K): 31.921
Atomization energy at 0 K (kcal/mol): -1937.668725866
Atomization energy at 298.15 K (kcal/mol): -1949.340393266
Atomization enthalpy at 298.15 K (kcal/mol): -1960.009301284
Atomization free energy at 298.15 K (kcal/mol): -1809.1711979001