Molecule SMILES: C(C(=O)C#N)N=C(N)N
Rotational constants A, B, C (GHz): 2.97121, 1.0442, 0.91316
Dipole moment mu (Debye): 5.1498
Isotropic polarizability alpha (Bohr^3): 73.05
HOMO energy (Hartree): -0.2377
LUMO energy (Hartree): -0.085
HOMO-LUMO gap (Hartree): 0.1527
Electronic spatial extent r2 (Bohr^2): 1273.6028
Zero-point vibrational energy (Hartree): 0.112452
Internal energy at 0 K (Hartree): -450.150224
Internal energy at 298.15 K (Hartree): -450.140962
Enthalpy at 298.15 K (Hartree): -450.140018
Free energy at 298.15 K (Hartree): -450.184869
Heat capacity at 298.15 K (cal/mol K): 33.088
Atomization energy at 0 K (kcal/mol): -1481.846815775
Atomization energy at 298.15 K (kcal/mol): -1489.365628613
Atomization enthalpy at 298.15 K (kcal/mol): -1497.662552611
Atomization free energy at 298.15 K (kcal/mol): -1379.841462771