Molecule SMILES: c1cncc2c1c[nH]c2
Rotational constants A, B, C (GHz): 4.04979, 1.61617, 1.15517
Dipole moment mu (Debye): 4.8738
Isotropic polarizability alpha (Bohr^3): 82.36
HOMO energy (Hartree): -0.1932
LUMO energy (Hartree): -0.0303
HOMO-LUMO gap (Hartree): 0.1629
Electronic spatial extent r2 (Bohr^2): 983.5834
Zero-point vibrational energy (Hartree): 0.117946
Internal energy at 0 K (Hartree): -379.746988
Internal energy at 298.15 K (Hartree): -379.740899
Enthalpy at 298.15 K (Hartree): -379.739955
Free energy at 298.15 K (Hartree): -379.777203
Heat capacity at 298.15 K (cal/mol K): 25.213
Atomization energy at 0 K (kcal/mol): -1663.039412016
Atomization energy at 298.15 K (kcal/mol): -1672.5511934381
Atomization enthalpy at 298.15 K (kcal/mol): -1680.848117436
Atomization free energy at 298.15 K (kcal/mol): -1559.126431652