Molecule SMILES: CN=C1NN=NC(N)=N1
Rotational constants A, B, C (GHz): 3.14652, 1.3689, 0.95955
Dipole moment mu (Debye): 2.3819
Isotropic polarizability alpha (Bohr^3): 76.2
HOMO energy (Hartree): -0.2212
LUMO energy (Hartree): -0.0664
HOMO-LUMO gap (Hartree): 0.1548
Electronic spatial extent r2 (Bohr^2): 1167.7428
Zero-point vibrational energy (Hartree): 0.113665
Internal energy at 0 K (Hartree): -446.298648
Internal energy at 298.15 K (Hartree): -446.289997
Enthalpy at 298.15 K (Hartree): -446.289053
Free energy at 298.15 K (Hartree): -446.332623
Heat capacity at 298.15 K (cal/mol K): 30.432
Atomization energy at 0 K (kcal/mol): -1414.109101752
Atomization energy at 298.15 K (kcal/mol): -1422.01069508
Atomization enthalpy at 298.15 K (kcal/mol): -1430.307619078
Atomization free energy at 298.15 K (kcal/mol): -1311.323127552