Molecule SMILES: c1cc2nccn2nc1
Rotational constants A, B, C (GHz): 4.02847, 1.79295, 1.24074
Dipole moment mu (Debye): 1.8476
Isotropic polarizability alpha (Bohr^3): 79.42
HOMO energy (Hartree): -0.2254
LUMO energy (Hartree): -0.0562
HOMO-LUMO gap (Hartree): 0.1691
Electronic spatial extent r2 (Bohr^2): 920.5527
Zero-point vibrational energy (Hartree): 0.105956
Internal energy at 0 K (Hartree): -395.785364
Internal energy at 298.15 K (Hartree): -395.779605
Enthalpy at 298.15 K (Hartree): -395.778661
Free energy at 298.15 K (Hartree): -395.815354
Heat capacity at 298.15 K (cal/mol K): 23.462
Atomization energy at 0 K (kcal/mol): -1538.516526056
Atomization energy at 298.15 K (kcal/mol): -1547.346205195
Atomization enthalpy at 298.15 K (kcal/mol): -1555.050133188
Atomization free energy at 298.15 K (kcal/mol): -1440.839730134