Molecule SMILES: c1c-2ncnc2nc[nH]1
Rotational constants A, B, C (GHz): 4.05578, 1.77901, 1.23659
Dipole moment mu (Debye): 6.7784
Isotropic polarizability alpha (Bohr^3): 74.02
HOMO energy (Hartree): -0.2428
LUMO energy (Hartree): -0.0601
HOMO-LUMO gap (Hartree): 0.1827
Electronic spatial extent r2 (Bohr^2): 904.1798
Zero-point vibrational energy (Hartree): 0.095266
Internal energy at 0 K (Hartree): -411.854858
Internal energy at 298.15 K (Hartree): -411.849209
Enthalpy at 298.15 K (Hartree): -411.848265
Free energy at 298.15 K (Hartree): -411.884811
Heat capacity at 298.15 K (cal/mol K): 22.56
Atomization energy at 0 K (kcal/mol): -1433.520465158
Atomization energy at 298.15 K (kcal/mol): -1441.529990034
Atomization enthalpy at 298.15 K (kcal/mol): -1448.640922022
Atomization free energy at 298.15 K (kcal/mol): -1342.19782537