Molecule SMILES: C(#N)C(C#N)N
Rotational constants A, B, C (GHz): 5.74651, 2.87292, 2.03264
Dipole moment mu (Debye): 3.6178
Isotropic polarizability alpha (Bohr^3): 43.93
HOMO energy (Hartree): -0.3037
LUMO energy (Hartree): -0.0279
HOMO-LUMO gap (Hartree): 0.2758
Electronic spatial extent r2 (Bohr^2): 562.9596
Zero-point vibrational energy (Hartree): 0.061962
Internal energy at 0 K (Hartree): -280.273691
Internal energy at 298.15 K (Hartree): -280.267611
Enthalpy at 298.15 K (Hartree): -280.266667
Free energy at 298.15 K (Hartree): -280.303301
Heat capacity at 298.15 K (cal/mol K): 20.295
Atomization energy at 0 K (kcal/mol): -929.323886257
Atomization energy at 298.15 K (kcal/mol): -933.50748876
Atomization enthalpy at 298.15 K (kcal/mol): -938.248319255
Atomization free energy at 298.15 K (kcal/mol): -872.160953902