Molecule SMILES: c1cnn2c1ncnc2
Rotational constants A, B, C (GHz): 4.19223, 1.80284, 1.26069
Dipole moment mu (Debye): 0.6813
Isotropic polarizability alpha (Bohr^3): 73.27
HOMO energy (Hartree): -0.242
LUMO energy (Hartree): -0.0639
HOMO-LUMO gap (Hartree): 0.1781
Electronic spatial extent r2 (Bohr^2): 891.9734
Zero-point vibrational energy (Hartree): 0.094451
Internal energy at 0 K (Hartree): -411.841692
Internal energy at 298.15 K (Hartree): -411.836058
Enthalpy at 298.15 K (Hartree): -411.835114
Free energy at 298.15 K (Hartree): -411.871667
Heat capacity at 298.15 K (cal/mol K): 22.305
Atomization energy at 0 K (kcal/mol): -1425.258681664
Atomization energy at 298.15 K (kcal/mol): -1433.277619175
Atomization enthalpy at 298.15 K (kcal/mol): -1440.388551163
Atomization free energy at 298.15 K (kcal/mol): -1333.949847074