Molecule SMILES: CN=C1NN=CN=C1
Rotational constants A, B, C (GHz): 5.25295, 1.65631, 1.26931
Dipole moment mu (Debye): 1.8376
Isotropic polarizability alpha (Bohr^3): 69.78
HOMO energy (Hartree): -0.2235
LUMO energy (Hartree): -0.0712
HOMO-LUMO gap (Hartree): 0.1524
Electronic spatial extent r2 (Bohr^2): 910.0644
Zero-point vibrational energy (Hartree): 0.109182
Internal energy at 0 K (Hartree): -374.897497
Internal energy at 298.15 K (Hartree): -374.890574
Enthalpy at 298.15 K (Hartree): -374.889629
Free energy at 298.15 K (Hartree): -374.928683
Heat capacity at 298.15 K (cal/mol K): 25.27
Atomization energy at 0 K (kcal/mol): -1363.782252443
Atomization energy at 298.15 K (kcal/mol): -1371.880256088
Atomization enthalpy at 298.15 K (kcal/mol): -1379.584184081
Atomization free energy at 298.15 K (kcal/mol): -1268.989487885