Molecule SMILES: C#CCCC(=O)CC#C
Rotational constants A, B, C (GHz): 7.73162, 0.59539, 0.55843
Dipole moment mu (Debye): 2.346
Isotropic polarizability alpha (Bohr^3): 81.44
HOMO energy (Hartree): -0.2517
LUMO energy (Hartree): -0.0228
HOMO-LUMO gap (Hartree): 0.2288
Electronic spatial extent r2 (Bohr^2): 1887.3709
Zero-point vibrational energy (Hartree): 0.130804
Internal energy at 0 K (Hartree): -384.640455
Internal energy at 298.15 K (Hartree): -384.630044
Enthalpy at 298.15 K (Hartree): -384.6291
Free energy at 298.15 K (Hartree): -384.679958
Heat capacity at 298.15 K (cal/mol K): 36.028
Atomization energy at 0 K (kcal/mol): -1756.721485644
Atomization energy at 298.15 K (kcal/mol): -1765.298906165
Atomization enthalpy at 298.15 K (kcal/mol): -1774.781822173
Atomization free energy at 298.15 K (kcal/mol): -1645.626037266