Molecule SMILES: NC1=NOC(=N)C(=N)N1
Rotational constants A, B, C (GHz): 3.15887, 1.4901, 1.01563
Dipole moment mu (Debye): 3.7477
Isotropic polarizability alpha (Bohr^3): 70.21
HOMO energy (Hartree): -0.2346
LUMO energy (Hartree): -0.043
HOMO-LUMO gap (Hartree): 0.1915
Electronic spatial extent r2 (Bohr^2): 1083.6142
Zero-point vibrational energy (Hartree): 0.102796
Internal energy at 0 K (Hartree): -466.172617
Internal energy at 298.15 K (Hartree): -466.164848
Enthalpy at 298.15 K (Hartree): -466.163903
Free energy at 298.15 K (Hartree): -466.205119
Heat capacity at 298.15 K (cal/mol K): 29.391
Atomization energy at 0 K (kcal/mol): -1347.294453468
Atomization energy at 298.15 K (kcal/mol): -1354.86095699
Atomization enthalpy at 298.15 K (kcal/mol): -1362.564257474
Atomization free energy at 298.15 K (kcal/mol): -1250.321722644