Molecule SMILES: C1CC=CC(=O)C=CC1
Rotational constants A, B, C (GHz): 2.26551, 1.5836, 1.04155
Dipole moment mu (Debye): 3.9582
Isotropic polarizability alpha (Bohr^3): 85.71
HOMO energy (Hartree): -0.2386
LUMO energy (Hartree): -0.057
HOMO-LUMO gap (Hartree): 0.1816
Electronic spatial extent r2 (Bohr^2): 1173.572
Zero-point vibrational energy (Hartree): 0.160833
Internal energy at 0 K (Hartree): -385.908988
Internal energy at 298.15 K (Hartree): -385.900752
Enthalpy at 298.15 K (Hartree): -385.899808
Free energy at 298.15 K (Hartree): -385.942438
Heat capacity at 298.15 K (cal/mol K): 31.27
Atomization energy at 0 K (kcal/mol): -1924.8857400271
Atomization energy at 298.15 K (kcal/mol): -1936.605098111
Atomization enthalpy at 298.15 K (kcal/mol): -1947.274006129
Atomization free energy at 298.15 K (kcal/mol): -1796.6210179