Molecule SMILES: CNc1cnc(cn1)N
Rotational constants A, B, C (GHz): 5.01411, 1.02717, 0.86023
Dipole moment mu (Debye): 1.622
Isotropic polarizability alpha (Bohr^3): 83.98
HOMO energy (Hartree): -0.1846
LUMO energy (Hartree): -0.0284
HOMO-LUMO gap (Hartree): 0.1563
Electronic spatial extent r2 (Bohr^2): 1320.9595
Zero-point vibrational energy (Hartree): 0.138312
Internal energy at 0 K (Hartree): -414.241129
Internal energy at 298.15 K (Hartree): -414.23273
Enthalpy at 298.15 K (Hartree): -414.231786
Free energy at 298.15 K (Hartree): -414.274038
Heat capacity at 298.15 K (cal/mol K): 31.672
Atomization energy at 0 K (kcal/mol): -1675.223754269
Atomization energy at 298.15 K (kcal/mol): -1685.061840371
Atomization enthalpy at 298.15 K (kcal/mol): -1694.544756379
Atomization free energy at 298.15 K (kcal/mol): -1559.014107541