Molecule SMILES: CNc1nccc(n1)N
Rotational constants A, B, C (GHz): 3.75634, 1.19649, 0.91354
Dipole moment mu (Debye): 2.0512
Isotropic polarizability alpha (Bohr^3): 82.06
HOMO energy (Hartree): -0.2021
LUMO energy (Hartree): -0.0003
HOMO-LUMO gap (Hartree): 0.2018
Electronic spatial extent r2 (Bohr^2): 1253.8333
Zero-point vibrational energy (Hartree): 0.138681
Internal energy at 0 K (Hartree): -414.26594
Internal energy at 298.15 K (Hartree): -414.257346
Enthalpy at 298.15 K (Hartree): -414.256402
Free energy at 298.15 K (Hartree): -414.299412
Heat capacity at 298.15 K (cal/mol K): 31.79
Atomization energy at 0 K (kcal/mol): -1690.792880068
Atomization energy at 298.15 K (kcal/mol): -1700.508601915
Atomization enthalpy at 298.15 K (kcal/mol): -1709.991517923
Atomization free energy at 298.15 K (kcal/mol): -1574.936520907