Molecule SMILES: C#CC#CCNCC#N
Rotational constants A, B, C (GHz): 3.50444, 0.6246, 0.5441
Dipole moment mu (Debye): 3.8265
Isotropic polarizability alpha (Bohr^3): 87.79
HOMO energy (Hartree): -0.2557
LUMO energy (Hartree): -0.0335
HOMO-LUMO gap (Hartree): 0.2222
Electronic spatial extent r2 (Bohr^2): 1896.2916
Zero-point vibrational energy (Hartree): 0.111073
Internal energy at 0 K (Hartree): -379.610836
Internal energy at 298.15 K (Hartree): -379.601305
Enthalpy at 298.15 K (Hartree): -379.600361
Free energy at 298.15 K (Hartree): -379.646551
Heat capacity at 298.15 K (cal/mol K): 33.147
Atomization energy at 0 K (kcal/mol): -1577.602806648
Atomization energy at 298.15 K (kcal/mol): -1584.9547020921
Atomization enthalpy at 298.15 K (kcal/mol): -1593.25162609
Atomization free energy at 298.15 K (kcal/mol): -1477.1411257841