Molecule SMILES: CNc1c(onn1)C#N
Rotational constants A, B, C (GHz): 2.4575, 1.49345, 0.93622
Dipole moment mu (Debye): 4.2177
Isotropic polarizability alpha (Bohr^3): 71.85
HOMO energy (Hartree): -0.2408
LUMO energy (Hartree): -0.079
HOMO-LUMO gap (Hartree): 0.1618
Electronic spatial extent r2 (Bohr^2): 1158.0583
Zero-point vibrational energy (Hartree): 0.089272
Internal energy at 0 K (Hartree): -448.904404
Internal energy at 298.15 K (Hartree): -448.896229
Enthalpy at 298.15 K (Hartree): -448.895285
Free energy at 298.15 K (Hartree): -448.937909
Heat capacity at 298.15 K (cal/mol K): 28.243
Atomization energy at 0 K (kcal/mol): -1327.935173309
Atomization energy at 298.15 K (kcal/mol): -1334.358982942
Atomization enthalpy at 298.15 K (kcal/mol): -1341.46991493
Atomization free energy at 298.15 K (kcal/mol): -1238.585421817