Molecule SMILES: C#CCCC1NC1C#N
Rotational constants A, B, C (GHz): 3.28906, 0.78923, 0.67421
Dipole moment mu (Debye): 4.8268
Isotropic polarizability alpha (Bohr^3): 79.69
HOMO energy (Hartree): -0.264
LUMO energy (Hartree): 0.0108
HOMO-LUMO gap (Hartree): 0.2748
Electronic spatial extent r2 (Bohr^2): 1609.7678
Zero-point vibrational energy (Hartree): 0.13486
Internal energy at 0 K (Hartree): -380.822229
Internal energy at 298.15 K (Hartree): -380.812949
Enthalpy at 298.15 K (Hartree): -380.812005
Free energy at 298.15 K (Hartree): -380.857372
Heat capacity at 298.15 K (cal/mol K): 33.222
Atomization energy at 0 K (kcal/mol): -1709.911196771
Atomization energy at 298.15 K (kcal/mol): -1719.1977024621
Atomization enthalpy at 298.15 K (kcal/mol): -1728.68061847
Atomization free energy at 298.15 K (kcal/mol): -1595.7196189871