Molecule SMILES: CC1=CCC(=O)C=CC1
Rotational constants A, B, C (GHz): 2.95253, 1.26722, 0.99165
Dipole moment mu (Debye): 3.7976
Isotropic polarizability alpha (Bohr^3): 84.64
HOMO energy (Hartree): -0.225
LUMO energy (Hartree): -0.048
HOMO-LUMO gap (Hartree): 0.177
Electronic spatial extent r2 (Bohr^2): 1230.4225
Zero-point vibrational energy (Hartree): 0.159511
Internal energy at 0 K (Hartree): -385.926332
Internal energy at 298.15 K (Hartree): -385.917828
Enthalpy at 298.15 K (Hartree): -385.916884
Free energy at 298.15 K (Hartree): -385.959513
Heat capacity at 298.15 K (cal/mol K): 32.446
Atomization energy at 0 K (kcal/mol): -1935.7692561231
Atomization energy at 298.15 K (kcal/mol): -1947.3204417951
Atomization enthalpy at 298.15 K (kcal/mol): -1957.989349813
Atomization free energy at 298.15 K (kcal/mol): -1807.3357340751