Molecule SMILES: c1c2n(cn1)C=CC2
Rotational constants A, B, C (GHz): 5.28887, 2.17579, 1.55636
Dipole moment mu (Debye): 3.7663
Isotropic polarizability alpha (Bohr^3): 69.24
HOMO energy (Hartree): -0.2162
LUMO energy (Hartree): -0.0142
HOMO-LUMO gap (Hartree): 0.202
Electronic spatial extent r2 (Bohr^2): 764.161
Zero-point vibrational energy (Hartree): 0.111178
Internal energy at 0 K (Hartree): -341.626448
Internal energy at 298.15 K (Hartree): -341.620866
Enthalpy at 298.15 K (Hartree): -341.619921
Free energy at 298.15 K (Hartree): -341.655955
Heat capacity at 298.15 K (cal/mol K): 22.251
Atomization energy at 0 K (kcal/mol): -1491.247528104
Atomization energy at 298.15 K (kcal/mol): -1500.188276336
Atomization enthalpy at 298.15 K (kcal/mol): -1507.892204329
Atomization free energy at 298.15 K (kcal/mol): -1396.017389773