Molecule SMILES: c1cn2cncc2cn1
Rotational constants A, B, C (GHz): 4.20934, 1.68827, 1.20498
Dipole moment mu (Debye): 1.8298
Isotropic polarizability alpha (Bohr^3): 77.92
HOMO energy (Hartree): -0.2169
LUMO energy (Hartree): -0.0506
HOMO-LUMO gap (Hartree): 0.1664
Electronic spatial extent r2 (Bohr^2): 935.9456
Zero-point vibrational energy (Hartree): 0.106023
Internal energy at 0 K (Hartree): -395.796255
Internal energy at 298.15 K (Hartree): -395.79041
Enthalpy at 298.15 K (Hartree): -395.789466
Free energy at 298.15 K (Hartree): -395.82638
Heat capacity at 298.15 K (cal/mol K): 23.511
Atomization energy at 0 K (kcal/mol): -1545.350726575
Atomization energy at 298.15 K (kcal/mol): -1554.12643994
Atomization enthalpy at 298.15 K (kcal/mol): -1561.830367933
Atomization free energy at 298.15 K (kcal/mol): -1447.758644368