Molecule SMILES: CN1C(=O)NN=NC1=N
Rotational constants A, B, C (GHz): 2.41209, 2.0466, 1.11488
Dipole moment mu (Debye): 0.7709
Isotropic polarizability alpha (Bohr^3): 67.81
HOMO energy (Hartree): -0.2645
LUMO energy (Hartree): -0.0806
HOMO-LUMO gap (Hartree): 0.1839
Electronic spatial extent r2 (Bohr^2): 998.1545
Zero-point vibrational energy (Hartree): 0.1026
Internal energy at 0 K (Hartree): -466.196418
Internal energy at 298.15 K (Hartree): -466.188639
Enthalpy at 298.15 K (Hartree): -466.187695
Free energy at 298.15 K (Hartree): -466.229216
Heat capacity at 298.15 K (cal/mol K): 28.045
Atomization energy at 0 K (kcal/mol): -1362.229795177
Atomization energy at 298.15 K (kcal/mol): -1369.790023609
Atomization enthalpy at 298.15 K (kcal/mol): -1377.4939516021
Atomization free energy at 298.15 K (kcal/mol): -1265.442807017