Molecule SMILES: C(C#N)c1c(n[nH]n1)N
Rotational constants A, B, C (GHz): 3.24747, 1.30666, 0.99803
Dipole moment mu (Debye): 2.4241
Isotropic polarizability alpha (Bohr^3): 67.42
HOMO energy (Hartree): -0.2278
LUMO energy (Hartree): -0.0112
HOMO-LUMO gap (Hartree): 0.2166
Electronic spatial extent r2 (Bohr^2): 1113.5415
Zero-point vibrational energy (Hartree): 0.10353
Internal energy at 0 K (Hartree): -429.067488
Internal energy at 298.15 K (Hartree): -429.059514
Enthalpy at 298.15 K (Hartree): -429.05857
Free energy at 298.15 K (Hartree): -429.100506
Heat capacity at 298.15 K (cal/mol K): 28.904
Atomization energy at 0 K (kcal/mol): -1418.00091257
Atomization energy at 298.15 K (kcal/mol): -1425.439404256
Atomization enthalpy at 298.15 K (kcal/mol): -1433.143332249
Atomization free energy at 298.15 K (kcal/mol): -1321.608000062