Molecule SMILES: c1nn(c(=O)o1)C(=N)N
Rotational constants A, B, C (GHz): 2.96366, 1.65309, 1.06587
Dipole moment mu (Debye): 5.2804
Isotropic polarizability alpha (Bohr^3): 62.2
HOMO energy (Hartree): -0.2437
LUMO energy (Hartree): -0.0188
HOMO-LUMO gap (Hartree): 0.2249
Electronic spatial extent r2 (Bohr^2): 1023.0655
Zero-point vibrational energy (Hartree): 0.09047
Internal energy at 0 K (Hartree): -486.100072
Internal energy at 298.15 K (Hartree): -486.092531
Enthalpy at 298.15 K (Hartree): -486.091587
Free energy at 298.15 K (Hartree): -486.132686
Heat capacity at 298.15 K (cal/mol K): 27.808
Atomization energy at 0 K (kcal/mol): -1314.042751558
Atomization energy at 298.15 K (kcal/mol): -1320.863774388
Atomization enthalpy at 298.15 K (kcal/mol): -1327.974706376
Atomization free energy at 298.15 K (kcal/mol): -1223.877865875