Molecule SMILES: c1(nc(=O)nc(o1)N)N
Rotational constants A, B, C (GHz): 2.08398, 2.01067, 1.02418
Dipole moment mu (Debye): 8.1428
Isotropic polarizability alpha (Bohr^3): 63.94
HOMO energy (Hartree): -0.2419
LUMO energy (Hartree): -0.009
HOMO-LUMO gap (Hartree): 0.233
Electronic spatial extent r2 (Bohr^2): 1059.401
Zero-point vibrational energy (Hartree): 0.090793
Internal energy at 0 K (Hartree): -486.141444
Internal energy at 298.15 K (Hartree): -486.133633
Enthalpy at 298.15 K (Hartree): -486.132688
Free energy at 298.15 K (Hartree): -486.173829
Heat capacity at 298.15 K (cal/mol K): 29.188
Atomization energy at 0 K (kcal/mol): -1340.004053906
Atomization energy at 298.15 K (kcal/mol): -1346.655649306
Atomization enthalpy at 298.15 K (kcal/mol): -1353.765953785
Atomization free energy at 298.15 K (kcal/mol): -1249.695468662