Molecule SMILES: CNc1ccccc1N
Rotational constants A, B, C (GHz): 2.54257, 1.51829, 0.95988
Dipole moment mu (Debye): 1.6534
Isotropic polarizability alpha (Bohr^3): 88.96
HOMO energy (Hartree): -0.1815
LUMO energy (Hartree): 0.0223
HOMO-LUMO gap (Hartree): 0.2038
Electronic spatial extent r2 (Bohr^2): 1223.4295
Zero-point vibrational energy (Hartree): 0.162595
Internal energy at 0 K (Hartree): -382.133846
Internal energy at 298.15 K (Hartree): -382.125548
Enthalpy at 298.15 K (Hartree): -382.124604
Free energy at 298.15 K (Hartree): -382.166333
Heat capacity at 298.15 K (cal/mol K): 32.821
Atomization energy at 0 K (kcal/mol): -1905.11104891
Atomization energy at 298.15 K (kcal/mol): -1916.790873927
Atomization enthalpy at 298.15 K (kcal/mol): -1927.459781945
Atomization free energy at 298.15 K (kcal/mol): -1775.88184545