Molecule SMILES: c1c(nc(cn1)N)N
Rotational constants A, B, C (GHz): 3.76073, 2.01589, 1.31479
Dipole moment mu (Debye): 2.0057
Isotropic polarizability alpha (Bohr^3): 70.14
HOMO energy (Hartree): -0.1997
LUMO energy (Hartree): -0.0184
HOMO-LUMO gap (Hartree): 0.1813
Electronic spatial extent r2 (Bohr^2): 874.2788
Zero-point vibrational energy (Hartree): 0.110356
Internal energy at 0 K (Hartree): -374.965344
Internal energy at 298.15 K (Hartree): -374.95852
Enthalpy at 298.15 K (Hartree): -374.957576
Free energy at 298.15 K (Hartree): -374.995855
Heat capacity at 298.15 K (cal/mol K): 26.987
Atomization energy at 0 K (kcal/mol): -1406.356855566
Atomization energy at 298.15 K (kcal/mol): -1414.516982602
Atomization enthalpy at 298.15 K (kcal/mol): -1422.221538104
Atomization free energy at 298.15 K (kcal/mol): -1311.140522433