Molecule SMILES: CNc1ccc(cc1)N
Rotational constants A, B, C (GHz): 4.79161, 0.96881, 0.81299
Dipole moment mu (Debye): 0.5162
Isotropic polarizability alpha (Bohr^3): 90.78
HOMO energy (Hartree): -0.1666
LUMO energy (Hartree): 0.0119
HOMO-LUMO gap (Hartree): 0.1785
Electronic spatial extent r2 (Bohr^2): 1412.6813
Zero-point vibrational energy (Hartree): 0.161637
Internal energy at 0 K (Hartree): -382.130913
Internal energy at 298.15 K (Hartree): -382.1222
Enthalpy at 298.15 K (Hartree): -382.121256
Free energy at 298.15 K (Hartree): -382.163944
Heat capacity at 298.15 K (cal/mol K): 33.736
Atomization energy at 0 K (kcal/mol): -1903.2705650131
Atomization energy at 298.15 K (kcal/mol): -1914.6899737951
Atomization enthalpy at 298.15 K (kcal/mol): -1925.358881813
Atomization free energy at 298.15 K (kcal/mol): -1774.3827264491