Molecule SMILES: Cn1c(ccn1)C#N
Rotational constants A, B, C (GHz): 3.813, 1.9824, 1.31524
Dipole moment mu (Debye): 2.1342
Isotropic polarizability alpha (Bohr^3): 67.85
HOMO energy (Hartree): -0.265
LUMO energy (Hartree): -0.0428
HOMO-LUMO gap (Hartree): 0.2222
Electronic spatial extent r2 (Bohr^2): 860.3195
Zero-point vibrational energy (Hartree): 0.097594
Internal energy at 0 K (Hartree): -357.680866
Internal energy at 298.15 K (Hartree): -357.673781
Enthalpy at 298.15 K (Hartree): -357.672837
Free energy at 298.15 K (Hartree): -357.713091
Heat capacity at 298.15 K (cal/mol K): 24.619
Atomization energy at 0 K (kcal/mol): -1376.791141522
Atomization energy at 298.15 K (kcal/mol): -1383.899563474
Atomization enthalpy at 298.15 K (kcal/mol): -1391.011122971
Atomization free energy at 298.15 K (kcal/mol): -1289.64394662