Molecule SMILES: CN1C=NNC(=N)C1=N
Rotational constants A, B, C (GHz): 2.47752, 1.88815, 1.0787
Dipole moment mu (Debye): 2.6442
Isotropic polarizability alpha (Bohr^3): 77.21
HOMO energy (Hartree): -0.2111
LUMO energy (Hartree): -0.0237
HOMO-LUMO gap (Hartree): 0.1874
Electronic spatial extent r2 (Bohr^2): 1061.7851
Zero-point vibrational energy (Hartree): 0.127318
Internal energy at 0 K (Hartree): -430.257258
Internal energy at 298.15 K (Hartree): -430.249229
Enthalpy at 298.15 K (Hartree): -430.248284
Free energy at 298.15 K (Hartree): -430.289944
Heat capacity at 298.15 K (cal/mol K): 29.954
Atomization energy at 0 K (kcal/mol): -1536.740675586
Atomization energy at 298.15 K (kcal/mol): -1545.921759765
Atomization enthalpy at 298.15 K (kcal/mol): -1554.811052259
Atomization free energy at 298.15 K (kcal/mol): -1426.768468318