Molecule SMILES: c1c-2cn[nH]nc2cn1
Rotational constants A, B, C (GHz): 4.17133, 1.68466, 1.20001
Dipole moment mu (Debye): 3.1178
Isotropic polarizability alpha (Bohr^3): 76.98
HOMO energy (Hartree): -0.2155
LUMO energy (Hartree): -0.0819
HOMO-LUMO gap (Hartree): 0.1336
Electronic spatial extent r2 (Bohr^2): 923.1595
Zero-point vibrational energy (Hartree): 0.094016
Internal energy at 0 K (Hartree): -411.78819
Internal energy at 298.15 K (Hartree): -411.782395
Enthalpy at 298.15 K (Hartree): -411.781451
Free energy at 298.15 K (Hartree): -411.81829
Heat capacity at 298.15 K (cal/mol K): 23.135
Atomization energy at 0 K (kcal/mol): -1391.685695146
Atomization energy at 298.15 K (kcal/mol): -1399.603603708
Atomization enthalpy at 298.15 K (kcal/mol): -1406.714535696
Atomization free energy at 298.15 K (kcal/mol): -1300.455299181