Molecule SMILES: Cc1c(c(n[nH]1)C)C#N
Rotational constants A, B, C (GHz): 1.94735, 1.90764, 0.97533
Dipole moment mu (Debye): 4.5326
Isotropic polarizability alpha (Bohr^3): 78.58
HOMO energy (Hartree): -0.2523
LUMO energy (Hartree): -0.0144
HOMO-LUMO gap (Hartree): 0.2378
Electronic spatial extent r2 (Bohr^2): 1166.6423
Zero-point vibrational energy (Hartree): 0.125086
Internal energy at 0 K (Hartree): -396.991203
Internal energy at 298.15 K (Hartree): -396.98225
Enthalpy at 298.15 K (Hartree): -396.981305
Free energy at 298.15 K (Hartree): -397.025599
Heat capacity at 298.15 K (cal/mol K): 31.326
Atomization energy at 0 K (kcal/mol): -1667.339731193
Atomization energy at 298.15 K (kcal/mol): -1675.9422520741
Atomization enthalpy at 298.15 K (kcal/mol): -1684.831544568
Atomization free energy at 298.15 K (kcal/mol): -1559.056778153