Molecule SMILES: c1c(c(ncn1)N)C#N
Rotational constants A, B, C (GHz): 3.10361, 1.56068, 1.03847
Dipole moment mu (Debye): 2.6621
Isotropic polarizability alpha (Bohr^3): 74.45
HOMO energy (Hartree): -0.2567
LUMO energy (Hartree): -0.0636
HOMO-LUMO gap (Hartree): 0.1931
Electronic spatial extent r2 (Bohr^2): 1042.0484
Zero-point vibrational energy (Hartree): 0.09231
Internal energy at 0 K (Hartree): -411.871681
Internal energy at 298.15 K (Hartree): -411.864207
Enthalpy at 298.15 K (Hartree): -411.863263
Free energy at 298.15 K (Hartree): -411.903769
Heat capacity at 298.15 K (cal/mol K): 27.238
Atomization energy at 0 K (kcal/mol): -1444.077049065
Atomization energy at 298.15 K (kcal/mol): -1450.941370016
Atomization enthalpy at 298.15 K (kcal/mol): -1458.052302004
Atomization free energy at 298.15 K (kcal/mol): -1354.094140992