Molecule SMILES: CN1N=NOC1=N
Rotational constants A, B, C (GHz): 4.11911, 3.62111, 1.95071
Dipole moment mu (Debye): 2.0796
Isotropic polarizability alpha (Bohr^3): 49.86
HOMO energy (Hartree): -0.247
LUMO energy (Hartree): -0.0406
HOMO-LUMO gap (Hartree): 0.2064
Electronic spatial extent r2 (Bohr^2): 605.101
Zero-point vibrational energy (Hartree): 0.07828
Internal energy at 0 K (Hartree): -372.708066
Internal energy at 298.15 K (Hartree): -372.701644
Enthalpy at 298.15 K (Hartree): -372.7007
Free energy at 298.15 K (Hartree): -372.741357
Heat capacity at 298.15 K (cal/mol K): 21.418
Atomization energy at 0 K (kcal/mol): -1012.427413163
Atomization energy at 298.15 K (kcal/mol): -1018.172885567
Atomization enthalpy at 298.15 K (kcal/mol): -1024.099080563
Atomization free energy at 298.15 K (kcal/mol): -941.197611555