Molecule SMILES: C(#N)C(C#N)(C(=N)N)N
Rotational constants A, B, C (GHz): 1.85634, 1.74411, 1.19861
Dipole moment mu (Debye): 3.8838
Isotropic polarizability alpha (Bohr^3): 67.67
HOMO energy (Hartree): -0.2776
LUMO energy (Hartree): -0.0399
HOMO-LUMO gap (Hartree): 0.2377
Electronic spatial extent r2 (Bohr^2): 1055.7226
Zero-point vibrational energy (Hartree): 0.100606
Internal energy at 0 K (Hartree): -429.049784
Internal energy at 298.15 K (Hartree): -429.040453
Enthalpy at 298.15 K (Hartree): -429.039508
Free energy at 298.15 K (Hartree): -429.083904
Heat capacity at 298.15 K (cal/mol K): 33.393
Atomization energy at 0 K (kcal/mol): -1406.891493234
Atomization energy at 298.15 K (kcal/mol): -1413.478455207
Atomization enthalpy at 298.15 K (kcal/mol): -1421.181755691
Atomization free energy at 298.15 K (kcal/mol): -1311.190095644