Molecule SMILES: CN1C(=N)N=CN=C1C
Rotational constants A, B, C (GHz): 2.44792, 1.92515, 1.09223
Dipole moment mu (Debye): 3.4238
Isotropic polarizability alpha (Bohr^3): 78.68
HOMO energy (Hartree): -0.2272
LUMO energy (Hartree): -0.0482
HOMO-LUMO gap (Hartree): 0.179
Electronic spatial extent r2 (Bohr^2): 1073.0942
Zero-point vibrational energy (Hartree): 0.138236
Internal energy at 0 K (Hartree): -414.241028
Internal energy at 298.15 K (Hartree): -414.232828
Enthalpy at 298.15 K (Hartree): -414.231883
Free energy at 298.15 K (Hartree): -414.274047
Heat capacity at 298.15 K (cal/mol K): 30.332
Atomization energy at 0 K (kcal/mol): -1675.16037586
Atomization energy at 298.15 K (kcal/mol): -1685.123336253
Atomization enthalpy at 298.15 K (kcal/mol): -1694.605624752
Atomization free energy at 298.15 K (kcal/mol): -1559.019755122