Molecule SMILES: C(C#CC#N)C#CC#N
Rotational constants A, B, C (GHz): 4.63417, 0.52546, 0.47332
Dipole moment mu (Debye): 4.6961
Isotropic polarizability alpha (Bohr^3): 86.27
HOMO energy (Hartree): -0.3036
LUMO energy (Hartree): -0.0734
HOMO-LUMO gap (Hartree): 0.2302
Electronic spatial extent r2 (Bohr^2): 2062.1638
Zero-point vibrational energy (Hartree): 0.065177
Internal energy at 0 K (Hartree): -377.236869
Internal energy at 298.15 K (Hartree): -377.22828
Enthalpy at 298.15 K (Hartree): -377.227336
Free energy at 298.15 K (Hartree): -377.271493
Heat capacity at 298.15 K (cal/mol K): 28.838
Atomization energy at 0 K (kcal/mol): -1343.620388273
Atomization energy at 298.15 K (kcal/mol): -1348.009186219
Atomization enthalpy at 298.15 K (kcal/mol): -1353.934126197
Atomization free energy at 298.15 K (kcal/mol): -1269.2160186341