Molecule SMILES: C#CCC(=O)CCC#N
Rotational constants A, B, C (GHz): 7.84957, 0.59389, 0.55773
Dipole moment mu (Debye): 3.2814
Isotropic polarizability alpha (Bohr^3): 76.29
HOMO energy (Hartree): -0.2681
LUMO energy (Hartree): -0.0368
HOMO-LUMO gap (Hartree): 0.2313
Electronic spatial extent r2 (Bohr^2): 1852.1348
Zero-point vibrational energy (Hartree): 0.120617
Internal energy at 0 K (Hartree): -400.748402
Internal energy at 298.15 K (Hartree): -400.738404
Enthalpy at 298.15 K (Hartree): -400.73746
Free energy at 298.15 K (Hartree): -400.785882
Heat capacity at 298.15 K (cal/mol K): 33.895
Atomization energy at 0 K (kcal/mol): -1675.8550283231
Atomization energy at 298.15 K (kcal/mol): -1683.8024298081
Atomization enthalpy at 298.15 K (kcal/mol): -1692.692349811
Atomization free energy at 298.15 K (kcal/mol): -1569.8675032051