Molecule SMILES: CC#CCC#CCC#N
Rotational constants A, B, C (GHz): 5.01855, 0.48266, 0.46571
Dipole moment mu (Debye): 4.2635
Isotropic polarizability alpha (Bohr^3): 85.92
HOMO energy (Hartree): -0.2551
LUMO energy (Hartree): 0.017
HOMO-LUMO gap (Hartree): 0.2721
Electronic spatial extent r2 (Bohr^2): 2301.9751
Zero-point vibrational energy (Hartree): 0.121489
Internal energy at 0 K (Hartree): -363.570829
Internal energy at 298.15 K (Hartree): -363.560271
Enthalpy at 298.15 K (Hartree): -363.559327
Free energy at 298.15 K (Hartree): -363.610987
Heat capacity at 298.15 K (cal/mol K): 34.391
Atomization energy at 0 K (kcal/mol): -1701.1022254291
Atomization energy at 298.15 K (kcal/mol): -1708.6988493831
Atomization enthalpy at 298.15 K (kcal/mol): -1717.588769386
Atomization free energy at 298.15 K (kcal/mol): -1597.0511930851