Molecule SMILES: c1ncnc(n1)CC#N
Rotational constants A, B, C (GHz): 4.249, 1.09022, 1.00346
Dipole moment mu (Debye): 3.6401
Isotropic polarizability alpha (Bohr^3): 68.27
HOMO energy (Hartree): -0.29
LUMO energy (Hartree): -0.0706
HOMO-LUMO gap (Hartree): 0.2194
Electronic spatial extent r2 (Bohr^2): 1143.6412
Zero-point vibrational energy (Hartree): 0.091834
Internal energy at 0 K (Hartree): -411.849438
Internal energy at 298.15 K (Hartree): -411.842165
Enthalpy at 298.15 K (Hartree): -411.841221
Free energy at 298.15 K (Hartree): -411.884074
Heat capacity at 298.15 K (cal/mol K): 25.253
Atomization energy at 0 K (kcal/mol): -1430.119366378
Atomization energy at 298.15 K (kcal/mol): -1437.1098166381
Atomization enthalpy at 298.15 K (kcal/mol): -1444.220748626
Atomization free energy at 298.15 K (kcal/mol): -1341.735351237