Molecule SMILES: CN1N=NC(=N)N=C1C
Rotational constants A, B, C (GHz): 3.0805, 1.51431, 1.04558
Dipole moment mu (Debye): 5.9639
Isotropic polarizability alpha (Bohr^3): 78.33
HOMO energy (Hartree): -0.2396
LUMO energy (Hartree): -0.0636
HOMO-LUMO gap (Hartree): 0.176
Electronic spatial extent r2 (Bohr^2): 1113.4004
Zero-point vibrational energy (Hartree): 0.124224
Internal energy at 0 K (Hartree): -430.22682
Internal energy at 298.15 K (Hartree): -430.2184
Enthalpy at 298.15 K (Hartree): -430.217456
Free energy at 298.15 K (Hartree): -430.26021
Heat capacity at 298.15 K (cal/mol K): 30.481
Atomization energy at 0 K (kcal/mol): -1517.640556644
Atomization energy at 298.15 K (kcal/mol): -1526.576284804
Atomization enthalpy at 298.15 K (kcal/mol): -1535.466204807
Atomization free energy at 298.15 K (kcal/mol): -1408.110115712