Molecule SMILES: CN1N=NC(=N1)C1CN1
Rotational constants A, B, C (GHz): 5.85653, 0.99445, 0.91021
Dipole moment mu (Debye): 3.0997
Isotropic polarizability alpha (Bohr^3): 73.27
HOMO energy (Hartree): -0.2436
LUMO energy (Hartree): -0.0263
HOMO-LUMO gap (Hartree): 0.2173
Electronic spatial extent r2 (Bohr^2): 1275.5515
Zero-point vibrational energy (Hartree): 0.126537
Internal energy at 0 K (Hartree): -430.210278
Internal energy at 298.15 K (Hartree): -430.202343
Enthalpy at 298.15 K (Hartree): -430.201399
Free energy at 298.15 K (Hartree): -430.243668
Heat capacity at 298.15 K (cal/mol K): 28.025
Atomization energy at 0 K (kcal/mol): -1507.260302766
Atomization energy at 298.15 K (kcal/mol): -1516.500372791
Atomization enthalpy at 298.15 K (kcal/mol): -1525.390292794
Atomization free energy at 298.15 K (kcal/mol): -1397.729861834