Molecule SMILES: Cc1cc(nn1C)C#N
Rotational constants A, B, C (GHz): 3.89423, 1.10237, 0.86853
Dipole moment mu (Debye): 7.219
Isotropic polarizability alpha (Bohr^3): 80.45
HOMO energy (Hartree): -0.255
LUMO energy (Hartree): -0.0214
HOMO-LUMO gap (Hartree): 0.2336
Electronic spatial extent r2 (Bohr^2): 1286.0001
Zero-point vibrational energy (Hartree): 0.125095
Internal energy at 0 K (Hartree): -396.977612
Internal energy at 298.15 K (Hartree): -396.968902
Enthalpy at 298.15 K (Hartree): -396.967957
Free energy at 298.15 K (Hartree): -397.011428
Heat capacity at 298.15 K (cal/mol K): 30.704
Atomization energy at 0 K (kcal/mol): -1658.811256374
Atomization energy at 298.15 K (kcal/mol): -1667.5662619421
Atomization enthalpy at 298.15 K (kcal/mol): -1676.455554436
Atomization free energy at 298.15 K (kcal/mol): -1550.164348114