Molecule SMILES: Cc1c[nH]nc1C#N
Rotational constants A, B, C (GHz): 3.44641, 1.99392, 1.27307
Dipole moment mu (Debye): 6.2987
Isotropic polarizability alpha (Bohr^3): 66.27
HOMO energy (Hartree): -0.2629
LUMO energy (Hartree): -0.0278
HOMO-LUMO gap (Hartree): 0.2351
Electronic spatial extent r2 (Bohr^2): 885.6444
Zero-point vibrational energy (Hartree): 0.097532
Internal energy at 0 K (Hartree): -357.686524
Internal energy at 298.15 K (Hartree): -357.679372
Enthalpy at 298.15 K (Hartree): -357.678427
Free energy at 298.15 K (Hartree): -357.718595
Heat capacity at 298.15 K (cal/mol K): 25.242
Atomization energy at 0 K (kcal/mol): -1380.341587444
Atomization energy at 298.15 K (kcal/mol): -1387.407966293
Atomization enthalpy at 298.15 K (kcal/mol): -1394.518898281
Atomization free energy at 298.15 K (kcal/mol): -1293.097756156