Molecule SMILES: C(#CC#N)C#CC#N
Rotational constants A, B, C (GHz): 0.0, 0.56495, 0.56495
Dipole moment mu (Debye): 0.0006
Isotropic polarizability alpha (Bohr^3): 95.14
HOMO energy (Hartree): -0.3024
LUMO energy (Hartree): -0.1281
HOMO-LUMO gap (Hartree): 0.1744
Electronic spatial extent r2 (Bohr^2): 1712.2984
Zero-point vibrational energy (Hartree): 0.037484
Internal energy at 0 K (Hartree): -337.959005
Internal energy at 298.15 K (Hartree): -337.951981
Enthalpy at 298.15 K (Hartree): -337.951037
Free energy at 298.15 K (Hartree): -337.98329
Heat capacity at 298.15 K (cal/mol K): 23.324
Atomization energy at 0 K (kcal/mol): -1073.448898359
Atomization energy at 298.15 K (kcal/mol): -1076.153462149
Atomization enthalpy at 298.15 K (kcal/mol): -1080.300041621
Atomization free energy at 298.15 K (kcal/mol): -1015.054793346