Molecule SMILES: c1c2conc2ncn1
Rotational constants A, B, C (GHz): 4.17825, 1.71686, 1.21685
Dipole moment mu (Debye): 3.9343
Isotropic polarizability alpha (Bohr^3): 68.39
HOMO energy (Hartree): -0.2666
LUMO energy (Hartree): -0.0958
HOMO-LUMO gap (Hartree): 0.1707
Electronic spatial extent r2 (Bohr^2): 899.501
Zero-point vibrational energy (Hartree): 0.081456
Internal energy at 0 K (Hartree): -431.679927
Internal energy at 298.15 K (Hartree): -431.674317
Enthalpy at 298.15 K (Hartree): -431.673373
Free energy at 298.15 K (Hartree): -431.709946
Heat capacity at 298.15 K (cal/mol K): 21.915
Atomization energy at 0 K (kcal/mol): -1336.0206267741
Atomization energy at 298.15 K (kcal/mol): -1343.166071757
Atomization enthalpy at 298.15 K (kcal/mol): -1349.6840077401
Atomization free energy at 298.15 K (kcal/mol): -1251.476966713