Molecule SMILES: Cc1nc(nc(n1)N)N
Rotational constants A, B, C (GHz): 2.01196, 1.95654, 0.99849
Dipole moment mu (Debye): 1.5925
Isotropic polarizability alpha (Bohr^3): 75.92
HOMO energy (Hartree): -0.2333
LUMO energy (Hartree): -0.0038
HOMO-LUMO gap (Hartree): 0.2295
Electronic spatial extent r2 (Bohr^2): 1144.5374
Zero-point vibrational energy (Hartree): 0.12634
Internal energy at 0 K (Hartree): -430.349372
Internal energy at 298.15 K (Hartree): -430.34061
Enthalpy at 298.15 K (Hartree): -430.339666
Free energy at 298.15 K (Hartree): -430.383687
Heat capacity at 298.15 K (cal/mol K): 32.136
Atomization energy at 0 K (kcal/mol): -1594.543039612
Atomization energy at 298.15 K (kcal/mol): -1603.264159694
Atomization enthalpy at 298.15 K (kcal/mol): -1612.154079697
Atomization free energy at 298.15 K (kcal/mol): -1485.593044505