Molecule SMILES: c1ccn(c1)CCC#N
Rotational constants A, B, C (GHz): 6.36776, 0.74957, 0.71085
Dipole moment mu (Debye): 2.2625
Isotropic polarizability alpha (Bohr^3): 80.06
HOMO energy (Hartree): -0.2174
LUMO energy (Hartree): 0.0144
HOMO-LUMO gap (Hartree): 0.2318
Electronic spatial extent r2 (Bohr^2): 1536.2577
Zero-point vibrational energy (Hartree): 0.137761
Internal energy at 0 K (Hartree): -380.918889
Internal energy at 298.15 K (Hartree): -380.910603
Enthalpy at 298.15 K (Hartree): -380.909658
Free energy at 298.15 K (Hartree): -380.953015
Heat capacity at 298.15 K (cal/mol K): 30.093
Atomization energy at 0 K (kcal/mol): -1770.566216711
Atomization energy at 298.15 K (kcal/mol): -1780.476466348
Atomization enthalpy at 298.15 K (kcal/mol): -1789.958754847
Atomization free energy at 298.15 K (kcal/mol): -1655.736462274