Molecule SMILES: NC1=NOC(=N)C=N1
Rotational constants A, B, C (GHz): 5.73259, 1.69279, 1.30865
Dipole moment mu (Debye): 2.686
Isotropic polarizability alpha (Bohr^3): 62.29
HOMO energy (Hartree): -0.2316
LUMO energy (Hartree): -0.0857
HOMO-LUMO gap (Hartree): 0.1458
Electronic spatial extent r2 (Bohr^2): 852.9583
Zero-point vibrational energy (Hartree): 0.084956
Internal energy at 0 K (Hartree): -410.816204
Internal energy at 298.15 K (Hartree): -410.809546
Enthalpy at 298.15 K (Hartree): -410.808602
Free energy at 298.15 K (Hartree): -410.847083
Heat capacity at 298.15 K (cal/mol K): 24.901
Atomization energy at 0 K (kcal/mol): -1176.436930457
Atomization energy at 298.15 K (kcal/mol): -1182.92349099
Atomization enthalpy at 298.15 K (kcal/mol): -1189.442054482
Atomization free energy at 298.15 K (kcal/mol): -1094.566458736