Molecule SMILES: c1cncn2c1ncc2
Rotational constants A, B, C (GHz): 4.14056, 1.74254, 1.22641
Dipole moment mu (Debye): 1.7745
Isotropic polarizability alpha (Bohr^3): 77.8
HOMO energy (Hartree): -0.2231
LUMO energy (Hartree): -0.0426
HOMO-LUMO gap (Hartree): 0.1805
Electronic spatial extent r2 (Bohr^2): 925.8068
Zero-point vibrational energy (Hartree): 0.106106
Internal energy at 0 K (Hartree): -395.807801
Internal energy at 298.15 K (Hartree): -395.801999
Enthalpy at 298.15 K (Hartree): -395.801055
Free energy at 298.15 K (Hartree): -395.837855
Heat capacity at 298.15 K (cal/mol K): 23.466
Atomization energy at 0 K (kcal/mol): -1552.595945489
Atomization energy at 298.15 K (kcal/mol): -1561.3986417411
Atomization enthalpy at 298.15 K (kcal/mol): -1569.102569734
Atomization free energy at 298.15 K (kcal/mol): -1454.959310143