Molecule SMILES: c1cc2ncnn2nc1
Rotational constants A, B, C (GHz): 4.09994, 1.83445, 1.26738
Dipole moment mu (Debye): 3.472
Isotropic polarizability alpha (Bohr^3): 73.52
HOMO energy (Hartree): -0.26
LUMO energy (Hartree): -0.0699
HOMO-LUMO gap (Hartree): 0.1901
Electronic spatial extent r2 (Bohr^2): 890.7443
Zero-point vibrational energy (Hartree): 0.094549
Internal energy at 0 K (Hartree): -411.82839
Internal energy at 298.15 K (Hartree): -411.822854
Enthalpy at 298.15 K (Hartree): -411.82191
Free energy at 298.15 K (Hartree): -411.858259
Heat capacity at 298.15 K (cal/mol K): 22.083
Atomization energy at 0 K (kcal/mol): -1416.911556946
Atomization energy at 298.15 K (kcal/mol): -1424.991990339
Atomization enthalpy at 298.15 K (kcal/mol): -1432.102922327
Atomization free energy at 298.15 K (kcal/mol): -1325.536206402