Molecule SMILES: C1CC=CC(=O)CC=C1
Rotational constants A, B, C (GHz): 2.13883, 1.71498, 1.18695
Dipole moment mu (Debye): 2.8254
Isotropic polarizability alpha (Bohr^3): 82.73
HOMO energy (Hartree): -0.2387
LUMO energy (Hartree): -0.0234
HOMO-LUMO gap (Hartree): 0.2153
Electronic spatial extent r2 (Bohr^2): 1104.4254
Zero-point vibrational energy (Hartree): 0.160095
Internal energy at 0 K (Hartree): -385.911295
Internal energy at 298.15 K (Hartree): -385.903093
Enthalpy at 298.15 K (Hartree): -385.902149
Free energy at 298.15 K (Hartree): -385.944251
Heat capacity at 298.15 K (cal/mol K): 31.579
Atomization energy at 0 K (kcal/mol): -1926.33340329
Atomization energy at 298.15 K (kcal/mol): -1938.07409668
Atomization enthalpy at 298.15 K (kcal/mol): -1948.743004698
Atomization free energy at 298.15 K (kcal/mol): -1797.7586917171