Molecule SMILES: NC(=O)N1N=NNC1=N
Rotational constants A, B, C (GHz): 2.91715, 1.65916, 1.05775
Dipole moment mu (Debye): 3.3992
Isotropic polarizability alpha (Bohr^3): 63.21
HOMO energy (Hartree): -0.2354
LUMO energy (Hartree): -0.0429
HOMO-LUMO gap (Hartree): 0.1926
Electronic spatial extent r2 (Bohr^2): 1025.1889
Zero-point vibrational energy (Hartree): 0.089605
Internal energy at 0 K (Hartree): -482.243651
Internal energy at 298.15 K (Hartree): -482.235373
Enthalpy at 298.15 K (Hartree): -482.234428
Free energy at 298.15 K (Hartree): -482.277325
Heat capacity at 298.15 K (cal/mol K): 29.197
Atomization energy at 0 K (kcal/mol): -1243.26475643
Atomization energy at 298.15 K (kcal/mol): -1249.622677618
Atomization enthalpy at 298.15 K (kcal/mol): -1256.732982097
Atomization free energy at 298.15 K (kcal/mol): -1153.404840121