Molecule SMILES: c1(c(n[nH]c(=O)n1)N)N
Rotational constants A, B, C (GHz): 3.22242, 1.47645, 1.01622
Dipole moment mu (Debye): 6.143
Isotropic polarizability alpha (Bohr^3): 69.56
HOMO energy (Hartree): -0.2236
LUMO energy (Hartree): -0.0521
HOMO-LUMO gap (Hartree): 0.1715
Electronic spatial extent r2 (Bohr^2): 1077.5758
Zero-point vibrational energy (Hartree): 0.104161
Internal energy at 0 K (Hartree): -466.234212
Internal energy at 298.15 K (Hartree): -466.226634
Enthalpy at 298.15 K (Hartree): -466.22569
Free energy at 298.15 K (Hartree): -466.266111
Heat capacity at 298.15 K (cal/mol K): 29.332
Atomization energy at 0 K (kcal/mol): -1385.945870323
Atomization energy at 298.15 K (kcal/mol): -1393.632228064
Atomization enthalpy at 298.15 K (kcal/mol): -1401.336156057
Atomization free energy at 298.15 K (kcal/mol): -1288.594751572