Molecule SMILES: c1c-2cncc2nc[nH]1
Rotational constants A, B, C (GHz): 4.05661, 1.67548, 1.18574
Dipole moment mu (Debye): 6.9418
Isotropic polarizability alpha (Bohr^3): 80.39
HOMO energy (Hartree): -0.1935
LUMO energy (Hartree): -0.056
HOMO-LUMO gap (Hartree): 0.1375
Electronic spatial extent r2 (Bohr^2): 948.6151
Zero-point vibrational energy (Hartree): 0.10592
Internal energy at 0 K (Hartree): -395.780444
Internal energy at 298.15 K (Hartree): -395.774461
Enthalpy at 298.15 K (Hartree): -395.773516
Free energy at 298.15 K (Hartree): -395.810638
Heat capacity at 298.15 K (cal/mol K): 24.301
Atomization energy at 0 K (kcal/mol): -1535.429181776
Atomization energy at 298.15 K (kcal/mol): -1544.118298899
Atomization enthalpy at 298.15 K (kcal/mol): -1551.821599383
Atomization free energy at 298.15 K (kcal/mol): -1437.88039769