Molecule SMILES: CC1=NC(N)=NC(=N)O1
Rotational constants A, B, C (GHz): 2.07875, 1.95383, 1.01349
Dipole moment mu (Debye): 4.4524
Isotropic polarizability alpha (Bohr^3): 73.37
HOMO energy (Hartree): -0.2278
LUMO energy (Hartree): -0.0387
HOMO-LUMO gap (Hartree): 0.189
Electronic spatial extent r2 (Bohr^2): 1115.5084
Zero-point vibrational energy (Hartree): 0.113417
Internal energy at 0 K (Hartree): -450.193392
Internal energy at 298.15 K (Hartree): -450.184887
Enthalpy at 298.15 K (Hartree): -450.183943
Free energy at 298.15 K (Hartree): -450.226919
Heat capacity at 298.15 K (cal/mol K): 30.504
Atomization energy at 0 K (kcal/mol): -1508.935124287
Atomization energy at 298.15 K (kcal/mol): -1516.928961438
Atomization enthalpy at 298.15 K (kcal/mol): -1525.225885436
Atomization free energy at 298.15 K (kcal/mol): -1406.228216221