Molecule SMILES: CNc1cc(cnc1)N
Rotational constants A, B, C (GHz): 3.70246, 1.11315, 0.86309
Dipole moment mu (Debye): 3.4921
Isotropic polarizability alpha (Bohr^3): 86.43
HOMO energy (Hartree): -0.1911
LUMO energy (Hartree): -0.0008
HOMO-LUMO gap (Hartree): 0.1903
Electronic spatial extent r2 (Bohr^2): 1326.9831
Zero-point vibrational energy (Hartree): 0.150085
Internal energy at 0 K (Hartree): -398.181988
Internal energy at 298.15 K (Hartree): -398.173434
Enthalpy at 298.15 K (Hartree): -398.172489
Free energy at 298.15 K (Hartree): -398.214858
Heat capacity at 298.15 K (cal/mol K): 32.806
Atomization energy at 0 K (kcal/mol): -1786.716415844
Atomization energy at 298.15 K (kcal/mol): -1797.346418304
Atomization enthalpy at 298.15 K (kcal/mol): -1807.421702808
Atomization free energy at 298.15 K (kcal/mol): -1664.104922298