Molecule SMILES: CC1=NC(=N)ON=N1
Rotational constants A, B, C (GHz): 4.04474, 2.00639, 1.35729
Dipole moment mu (Debye): 2.43
Isotropic polarizability alpha (Bohr^3): 61.66
HOMO energy (Hartree): -0.271
LUMO energy (Hartree): -0.1127
HOMO-LUMO gap (Hartree): 0.1582
Electronic spatial extent r2 (Bohr^2): 840.6383
Zero-point vibrational energy (Hartree): 0.082142
Internal energy at 0 K (Hartree): -410.794838
Internal energy at 298.15 K (Hartree): -410.787728
Enthalpy at 298.15 K (Hartree): -410.786784
Free energy at 298.15 K (Hartree): -410.826934
Heat capacity at 298.15 K (cal/mol K): 25.081
Atomization energy at 0 K (kcal/mol): -1163.029573163
Atomization energy at 298.15 K (kcal/mol): -1169.232499628
Atomization enthalpy at 298.15 K (kcal/mol): -1175.75106312
Atomization free energy at 298.15 K (kcal/mol): -1081.922779895