Molecule SMILES: c1c(nc[nH]1)C#N
Rotational constants A, B, C (GHz): 9.42679, 2.00693, 1.65466
Dipole moment mu (Debye): 7.3289
Isotropic polarizability alpha (Bohr^3): 54.88
HOMO energy (Hartree): -0.2538
LUMO energy (Hartree): -0.0199
HOMO-LUMO gap (Hartree): 0.2339
Electronic spatial extent r2 (Bohr^2): 670.6291
Zero-point vibrational energy (Hartree): 0.070003
Internal energy at 0 K (Hartree): -318.40967
Internal energy at 298.15 K (Hartree): -318.404343
Enthalpy at 298.15 K (Hartree): -318.403399
Free energy at 298.15 K (Hartree): -318.438795
Heat capacity at 298.15 K (cal/mol K): 19.222
Atomization energy at 0 K (kcal/mol): -1110.80388162
Atomization energy at 298.15 K (kcal/mol): -1116.349178653
Atomization enthalpy at 298.15 K (kcal/mol): -1121.682377644
Atomization free energy at 298.15 K (kcal/mol): -1044.209488995