Molecule SMILES: CNc1cnc(nc1)N
Rotational constants A, B, C (GHz): 5.0424, 1.02323, 0.85791
Dipole moment mu (Debye): 2.4352
Isotropic polarizability alpha (Bohr^3): 82.36
HOMO energy (Hartree): -0.1873
LUMO energy (Hartree): -0.0237
HOMO-LUMO gap (Hartree): 0.1636
Electronic spatial extent r2 (Bohr^2): 1321.0186
Zero-point vibrational energy (Hartree): 0.138703
Internal energy at 0 K (Hartree): -414.244382
Internal energy at 298.15 K (Hartree): -414.236087
Enthalpy at 298.15 K (Hartree): -414.235143
Free energy at 298.15 K (Hartree): -414.277179
Heat capacity at 298.15 K (cal/mol K): 31.499
Atomization energy at 0 K (kcal/mol): -1677.265041046
Atomization energy at 298.15 K (kcal/mol): -1687.168388084
Atomization enthalpy at 298.15 K (kcal/mol): -1696.651304092
Atomization free energy at 298.15 K (kcal/mol): -1560.98511331