Molecule SMILES: CNc1cccnc1N
Rotational constants A, B, C (GHz): 2.63592, 1.5311, 0.97807
Dipole moment mu (Debye): 2.6329
Isotropic polarizability alpha (Bohr^3): 85.13
HOMO energy (Hartree): -0.1902
LUMO energy (Hartree): 0.0025
HOMO-LUMO gap (Hartree): 0.1927
Electronic spatial extent r2 (Bohr^2): 1189.2951
Zero-point vibrational energy (Hartree): 0.151238
Internal energy at 0 K (Hartree): -398.191447
Internal energy at 298.15 K (Hartree): -398.183366
Enthalpy at 298.15 K (Hartree): -398.182422
Free energy at 298.15 K (Hartree): -398.223806
Heat capacity at 298.15 K (cal/mol K): 31.587
Atomization energy at 0 K (kcal/mol): -1792.652023475
Atomization energy at 298.15 K (kcal/mol): -1803.578837692
Atomization enthalpy at 298.15 K (kcal/mol): -1813.654749705
Atomization free energy at 298.15 K (kcal/mol): -1669.7198728301