Molecule SMILES: Cc1cc(on1)CC#N
Rotational constants A, B, C (GHz): 4.05777, 0.97812, 0.79589
Dipole moment mu (Debye): 0.9998
Isotropic polarizability alpha (Bohr^3): 72.02
HOMO energy (Hartree): -0.2696
LUMO energy (Hartree): -0.0214
HOMO-LUMO gap (Hartree): 0.2482
Electronic spatial extent r2 (Bohr^2): 1362.4246
Zero-point vibrational energy (Hartree): 0.112294
Internal energy at 0 K (Hartree): -416.827465
Internal energy at 298.15 K (Hartree): -416.819092
Enthalpy at 298.15 K (Hartree): -416.818148
Free energy at 298.15 K (Hartree): -416.861619
Heat capacity at 298.15 K (cal/mol K): 29.434
Atomization energy at 0 K (kcal/mol): -1576.8636010461
Atomization energy at 298.15 K (kcal/mol): -1584.941524403
Atomization enthalpy at 298.15 K (kcal/mol): -1593.238448401
Atomization free energy at 298.15 K (kcal/mol): -1475.166354961