Molecule SMILES: c1cc2ccnn2nc1
Rotational constants A, B, C (GHz): 4.04636, 1.78594, 1.23906
Dipole moment mu (Debye): 3.866
Isotropic polarizability alpha (Bohr^3): 79.06
HOMO energy (Hartree): -0.2273
LUMO energy (Hartree): -0.056
HOMO-LUMO gap (Hartree): 0.1714
Electronic spatial extent r2 (Bohr^2): 922.8954
Zero-point vibrational energy (Hartree): 0.105877
Internal energy at 0 K (Hartree): -395.765837
Internal energy at 298.15 K (Hartree): -395.760088
Enthalpy at 298.15 K (Hartree): -395.759144
Free energy at 298.15 K (Hartree): -395.795828
Heat capacity at 298.15 K (cal/mol K): 23.415
Atomization energy at 0 K (kcal/mol): -1526.263157813
Atomization energy at 298.15 K (kcal/mol): -1535.099112042
Atomization enthalpy at 298.15 K (kcal/mol): -1542.803040035
Atomization free energy at 298.15 K (kcal/mol): -1428.5869894