Molecule SMILES: CN1N=NNC1=N
Rotational constants A, B, C (GHz): 4.13176, 3.54598, 1.9314
Dipole moment mu (Debye): 1.103
Isotropic polarizability alpha (Bohr^3): 53.19
HOMO energy (Hartree): -0.2165
LUMO energy (Hartree): -0.0138
HOMO-LUMO gap (Hartree): 0.2027
Electronic spatial extent r2 (Bohr^2): 619.9974
Zero-point vibrational energy (Hartree): 0.091175
Internal energy at 0 K (Hartree): -352.845678
Internal energy at 298.15 K (Hartree): -352.839014
Enthalpy at 298.15 K (Hartree): -352.83807
Free energy at 298.15 K (Hartree): -352.876901
Heat capacity at 298.15 K (cal/mol K): 22.728
Atomization energy at 0 K (kcal/mol): -1086.509243176
Atomization energy at 298.15 K (kcal/mol): -1092.991411146
Atomization enthalpy at 298.15 K (kcal/mol): -1099.510602147
Atomization free energy at 298.15 K (kcal/mol): -1007.244188823