Molecule SMILES: Cc1c(c(n[nH]1)N)N
Rotational constants A, B, C (GHz): 3.33915, 1.98905, 1.2667
Dipole moment mu (Debye): 1.6995
Isotropic polarizability alpha (Bohr^3): 68
HOMO energy (Hartree): -0.1963
LUMO energy (Hartree): 0.0395
HOMO-LUMO gap (Hartree): 0.2358
Electronic spatial extent r2 (Bohr^2): 936.4765
Zero-point vibrational energy (Hartree): 0.132324
Internal energy at 0 K (Hartree): -376.121788
Internal energy at 298.15 K (Hartree): -376.113311
Enthalpy at 298.15 K (Hartree): -376.112366
Free energy at 298.15 K (Hartree): -376.154296
Heat capacity at 298.15 K (cal/mol K): 30.905
Atomization energy at 0 K (kcal/mol): -1504.184253648
Atomization energy at 298.15 K (kcal/mol): -1513.084213795
Atomization enthalpy at 298.15 K (kcal/mol): -1521.974133798
Atomization free energy at 298.15 K (kcal/mol): -1396.850094216