Molecule SMILES: C1C=CCC(=O)C=C1
Rotational constants A, B, C (GHz): 3.41519, 1.99469, 1.3602
Dipole moment mu (Debye): 3.5734
Isotropic polarizability alpha (Bohr^3): 72.58
HOMO energy (Hartree): -0.2308
LUMO energy (Hartree): -0.0485
HOMO-LUMO gap (Hartree): 0.1823
Electronic spatial extent r2 (Bohr^2): 893.0875
Zero-point vibrational energy (Hartree): 0.131679
Internal energy at 0 K (Hartree): -346.631402
Internal energy at 298.15 K (Hartree): -346.624327
Enthalpy at 298.15 K (Hartree): -346.623383
Free energy at 298.15 K (Hartree): -346.662997
Heat capacity at 298.15 K (cal/mol K): 26.74
Atomization energy at 0 K (kcal/mol): -1654.888697615
Atomization energy at 298.15 K (kcal/mol): -1664.670307907
Atomization enthalpy at 298.15 K (kcal/mol): -1673.560855419
Atomization free energy at 298.15 K (kcal/mol): -1547.9580264701