Molecule SMILES: c1c[nH]c(c1C#N)C#N
Rotational constants A, B, C (GHz): 1.9869, 1.91474, 0.97508
Dipole moment mu (Debye): 7.359
Isotropic polarizability alpha (Bohr^3): 76.39
HOMO energy (Hartree): -0.2597
LUMO energy (Hartree): -0.065
HOMO-LUMO gap (Hartree): 0.1947
Electronic spatial extent r2 (Bohr^2): 1089.0739
Zero-point vibrational energy (Hartree): 0.080395
Internal energy at 0 K (Hartree): -394.599725
Internal energy at 298.15 K (Hartree): -394.592502
Enthalpy at 298.15 K (Hartree): -394.591558
Free energy at 298.15 K (Hartree): -394.631786
Heat capacity at 298.15 K (cal/mol K): 26.322
Atomization energy at 0 K (kcal/mol): -1422.369002719
Atomization energy at 298.15 K (kcal/mol): -1428.5029031941
Atomization enthalpy at 298.15 K (kcal/mol): -1435.020839177
Atomization free energy at 298.15 K (kcal/mol): -1339.362739708