Molecule SMILES: CC#CCCC(N)C#N
Rotational constants A, B, C (GHz): 4.01344, 0.56503, 0.51231
Dipole moment mu (Debye): 4.7838
Isotropic polarizability alpha (Bohr^3): 85.9
HOMO energy (Hartree): -0.2526
LUMO energy (Hartree): 0.0205
HOMO-LUMO gap (Hartree): 0.2732
Electronic spatial extent r2 (Bohr^2): 2112.6121
Zero-point vibrational energy (Hartree): 0.157538
Internal energy at 0 K (Hartree): -382.055364
Internal energy at 298.15 K (Hartree): -382.044406
Enthalpy at 298.15 K (Hartree): -382.043462
Free energy at 298.15 K (Hartree): -382.093824
Heat capacity at 298.15 K (cal/mol K): 37.172
Atomization energy at 0 K (kcal/mol): -1855.8628875721
Atomization energy at 298.15 K (kcal/mol): -1865.8735386491
Atomization enthalpy at 298.15 K (kcal/mol): -1876.542446667
Atomization free energy at 298.15 K (kcal/mol): -1730.3817953691