Molecule SMILES: Cc1c(cccn1)C#N
Rotational constants A, B, C (GHz): 2.94247, 1.53363, 1.01447
Dipole moment mu (Debye): 3.3452
Isotropic polarizability alpha (Bohr^3): 81.71
HOMO energy (Hartree): -0.2708
LUMO energy (Hartree): -0.0628
HOMO-LUMO gap (Hartree): 0.208
Electronic spatial extent r2 (Bohr^2): 1102.6454
Zero-point vibrational energy (Hartree): 0.114479
Internal energy at 0 K (Hartree): -379.756278
Internal energy at 298.15 K (Hartree): -379.748521
Enthalpy at 298.15 K (Hartree): -379.747577
Free energy at 298.15 K (Hartree): -379.789062
Heat capacity at 298.15 K (cal/mol K): 28.275
Atomization energy at 0 K (kcal/mol): -1668.868970626
Atomization energy at 298.15 K (kcal/mol): -1677.334067036
Atomization enthalpy at 298.15 K (kcal/mol): -1685.630991034
Atomization free energy at 298.15 K (kcal/mol): -1566.568060883