Molecule SMILES: c1cc2ncncn2c1
Rotational constants A, B, C (GHz): 4.1297, 1.75862, 1.23338
Dipole moment mu (Debye): 2.613
Isotropic polarizability alpha (Bohr^3): 78.88
HOMO energy (Hartree): -0.2123
LUMO energy (Hartree): -0.0513
HOMO-LUMO gap (Hartree): 0.161
Electronic spatial extent r2 (Bohr^2): 922.9827
Zero-point vibrational energy (Hartree): 0.105605
Internal energy at 0 K (Hartree): -395.799491
Internal energy at 298.15 K (Hartree): -395.793611
Enthalpy at 298.15 K (Hartree): -395.792667
Free energy at 298.15 K (Hartree): -395.829603
Heat capacity at 298.15 K (cal/mol K): 23.806
Atomization energy at 0 K (kcal/mol): -1547.381345699
Atomization energy at 298.15 K (kcal/mol): -1556.135096249
Atomization enthalpy at 298.15 K (kcal/mol): -1563.839024242
Atomization free energy at 298.15 K (kcal/mol): -1449.781105875