Molecule SMILES: Cc1c(ncnc1N)N
Rotational constants A, B, C (GHz): 2.39842, 1.84036, 1.05062
Dipole moment mu (Debye): 3.7472
Isotropic polarizability alpha (Bohr^3): 79.46
HOMO energy (Hartree): -0.2177
LUMO energy (Hartree): 0.0041
HOMO-LUMO gap (Hartree): 0.2218
Electronic spatial extent r2 (Bohr^2): 1099.0639
Zero-point vibrational energy (Hartree): 0.139009
Internal energy at 0 K (Hartree): -414.27103
Internal energy at 298.15 K (Hartree): -414.262709
Enthalpy at 298.15 K (Hartree): -414.261765
Free energy at 298.15 K (Hartree): -414.303483
Heat capacity at 298.15 K (cal/mol K): 32.259
Atomization energy at 0 K (kcal/mol): -1693.986900878
Atomization energy at 298.15 K (kcal/mol): -1703.873932682
Atomization enthalpy at 298.15 K (kcal/mol): -1713.35684869
Atomization free energy at 298.15 K (kcal/mol): -1577.4911100461