Molecule SMILES: Cc1ncnc(n1)C#N
Rotational constants A, B, C (GHz): 3.65045, 1.28495, 0.956
Dipole moment mu (Debye): 4.1861
Isotropic polarizability alpha (Bohr^3): 72.51
HOMO energy (Hartree): -0.2935
LUMO energy (Hartree): -0.0973
HOMO-LUMO gap (Hartree): 0.1962
Electronic spatial extent r2 (Bohr^2): 1140.6929
Zero-point vibrational energy (Hartree): 0.090442
Internal energy at 0 K (Hartree): -411.853148
Internal energy at 298.15 K (Hartree): -411.845463
Enthalpy at 298.15 K (Hartree): -411.844519
Free energy at 298.15 K (Hartree): -411.887012
Heat capacity at 298.15 K (cal/mol K): 26.529
Atomization energy at 0 K (kcal/mol): -1432.447424768
Atomization energy at 298.15 K (kcal/mol): -1439.17934132
Atomization enthalpy at 298.15 K (kcal/mol): -1446.290273308
Atomization free energy at 298.15 K (kcal/mol): -1343.578972679