Molecule SMILES: c1cnc2nccn2c1
Rotational constants A, B, C (GHz): 4.05599, 1.796, 1.2448
Dipole moment mu (Debye): 5.0595
Isotropic polarizability alpha (Bohr^3): 79.05
HOMO energy (Hartree): -0.2237
LUMO energy (Hartree): -0.0525
HOMO-LUMO gap (Hartree): 0.1711
Electronic spatial extent r2 (Bohr^2): 918.4927
Zero-point vibrational energy (Hartree): 0.105838
Internal energy at 0 K (Hartree): -395.804017
Internal energy at 298.15 K (Hartree): -395.798236
Enthalpy at 298.15 K (Hartree): -395.797292
Free energy at 298.15 K (Hartree): -395.834017
Heat capacity at 298.15 K (cal/mol K): 23.562
Atomization energy at 0 K (kcal/mol): -1550.221451433
Atomization energy at 298.15 K (kcal/mol): -1559.037325374
Atomization enthalpy at 298.15 K (kcal/mol): -1566.741253367
Atomization free energy at 298.15 K (kcal/mol): -1452.5509306011