Molecule SMILES: Cc1c(nn[nH]1)N
Rotational constants A, B, C (GHz): 3.67375, 3.44432, 1.80484
Dipole moment mu (Debye): 4.1563
Isotropic polarizability alpha (Bohr^3): 56.2
HOMO energy (Hartree): -0.2096
LUMO energy (Hartree): 0.0069
HOMO-LUMO gap (Hartree): 0.2164
Electronic spatial extent r2 (Bohr^2): 668.4957
Zero-point vibrational energy (Hartree): 0.103635
Internal energy at 0 K (Hartree): -336.819674
Internal energy at 298.15 K (Hartree): -336.812929
Enthalpy at 298.15 K (Hartree): -336.811984
Free energy at 298.15 K (Hartree): -336.850301
Heat capacity at 298.15 K (cal/mol K): 23.976
Atomization energy at 0 K (kcal/mol): -1218.795670484
Atomization energy at 298.15 K (kcal/mol): -1226.116190478
Atomization enthalpy at 298.15 K (kcal/mol): -1233.227749975
Atomization free energy at 298.15 K (kcal/mol): -1132.7792468