Molecule SMILES: CCn1cccc1C#N
Rotational constants A, B, C (GHz): 2.06313, 1.77785, 1.03086
Dipole moment mu (Debye): 4.4046
Isotropic polarizability alpha (Bohr^3): 83.14
HOMO energy (Hartree): -0.2278
LUMO energy (Hartree): -0.0201
HOMO-LUMO gap (Hartree): 0.2077
Electronic spatial extent r2 (Bohr^2): 1149.1146
Zero-point vibrational energy (Hartree): 0.13771
Internal energy at 0 K (Hartree): -380.932255
Internal energy at 298.15 K (Hartree): -380.923869
Enthalpy at 298.15 K (Hartree): -380.922925
Free energy at 298.15 K (Hartree): -380.96591
Heat capacity at 298.15 K (cal/mol K): 30.702
Atomization energy at 0 K (kcal/mol): -1778.953502005
Atomization energy at 298.15 K (kcal/mol): -1788.8010007421
Atomization enthalpy at 298.15 K (kcal/mol): -1798.28391675
Atomization free energy at 298.15 K (kcal/mol): -1663.828190829