Molecule SMILES: CC#N
Rotational constants A, B, C (GHz): 159.03567, 9.22327, 9.22324
Dipole moment mu (Debye): 3.8266
Isotropic polarizability alpha (Bohr^3): 24.45
HOMO energy (Hartree): -0.3264
LUMO energy (Hartree): 0.0376
HOMO-LUMO gap (Hartree): 0.364
Electronic spatial extent r2 (Bohr^2): 160.7223
Zero-point vibrational energy (Hartree): 0.045286
Internal energy at 0 K (Hartree): -132.71815
Internal energy at 298.15 K (Hartree): -132.714563
Enthalpy at 298.15 K (Hartree): -132.713619
Free energy at 298.15 K (Hartree): -132.742149
Heat capacity at 298.15 K (cal/mol K): 10.287
Atomization energy at 0 K (kcal/mol): -589.812024334
Atomization energy at 298.15 K (kcal/mol): -592.893721033
Atomization enthalpy at 298.15 K (kcal/mol): -595.85744604
Atomization free energy at 298.15 K (kcal/mol): -557.125708033