Molecule SMILES: C#CCNC(=N)C#N
Rotational constants A, B, C (GHz): 5.33332, 1.00092, 0.84727
Dipole moment mu (Debye): 2.7685
Isotropic polarizability alpha (Bohr^3): 68.15
HOMO energy (Hartree): -0.2585
LUMO energy (Hartree): -0.0455
HOMO-LUMO gap (Hartree): 0.213
Electronic spatial extent r2 (Bohr^2): 1244.3455
Zero-point vibrational energy (Hartree): 0.093962
Internal energy at 0 K (Hartree): -357.616445
Internal energy at 298.15 K (Hartree): -357.607706
Enthalpy at 298.15 K (Hartree): -357.606762
Free energy at 298.15 K (Hartree): -357.650865
Heat capacity at 298.15 K (cal/mol K): 29.542
Atomization energy at 0 K (kcal/mol): -1336.366384233
Atomization energy at 298.15 K (kcal/mol): -1342.436906299
Atomization enthalpy at 298.15 K (kcal/mol): -1349.548465796
Atomization free energy at 298.15 K (kcal/mol): -1250.596571586