Molecule SMILES: CC#CC#CC#CC#N
Rotational constants A, B, C (GHz): 159.6551, 0.3771, 0.3771
Dipole moment mu (Debye): 7.3662
Isotropic polarizability alpha (Bohr^3): 130.86
HOMO energy (Hartree): -0.254
LUMO energy (Hartree): -0.0911
HOMO-LUMO gap (Hartree): 0.1628
Electronic spatial extent r2 (Bohr^2): 2674.1664
Zero-point vibrational energy (Hartree): 0.076809
Internal energy at 0 K (Hartree): -361.170924
Internal energy at 298.15 K (Hartree): -361.161882
Enthalpy at 298.15 K (Hartree): -361.160938
Free energy at 298.15 K (Hartree): -361.205111
Heat capacity at 298.15 K (cal/mol K): 29.965
Atomization energy at 0 K (kcal/mol): -1450.8434786121
Atomization energy at 298.15 K (kcal/mol): -1455.8371952341
Atomization enthalpy at 298.15 K (kcal/mol): -1462.355131217
Atomization free energy at 298.15 K (kcal/mol): -1369.7875135731