Molecule SMILES: c1cnc(nc1N)C#N
Rotational constants A, B, C (GHz): 3.49241, 1.31127, 0.95351
Dipole moment mu (Debye): 7.538
Isotropic polarizability alpha (Bohr^3): 75.32
HOMO energy (Hartree): -0.258
LUMO energy (Hartree): -0.0638
HOMO-LUMO gap (Hartree): 0.1942
Electronic spatial extent r2 (Bohr^2): 1129.0908
Zero-point vibrational energy (Hartree): 0.091935
Internal energy at 0 K (Hartree): -411.863912
Internal energy at 298.15 K (Hartree): -411.85654
Enthalpy at 298.15 K (Hartree): -411.855595
Free energy at 298.15 K (Hartree): -411.895775
Heat capacity at 298.15 K (cal/mol K): 27.412
Atomization energy at 0 K (kcal/mol): -1439.201931644
Atomization energy at 298.15 K (kcal/mol): -1446.130258513
Atomization enthalpy at 298.15 K (kcal/mol): -1453.240562992
Atomization free energy at 298.15 K (kcal/mol): -1349.077834046