Molecule SMILES: Cc1c(con1)CC#N
Rotational constants A, B, C (GHz): 3.00449, 1.2317, 0.96976
Dipole moment mu (Debye): 3.5185
Isotropic polarizability alpha (Bohr^3): 70.56
HOMO energy (Hartree): -0.2744
LUMO energy (Hartree): -0.0216
HOMO-LUMO gap (Hartree): 0.2528
Electronic spatial extent r2 (Bohr^2): 1176.2228
Zero-point vibrational energy (Hartree): 0.112659
Internal energy at 0 K (Hartree): -416.823604
Internal energy at 298.15 K (Hartree): -416.815358
Enthalpy at 298.15 K (Hartree): -416.814414
Free energy at 298.15 K (Hartree): -416.857297
Heat capacity at 298.15 K (cal/mol K): 29.276
Atomization energy at 0 K (kcal/mol): -1574.440788797
Atomization energy at 298.15 K (kcal/mol): -1582.598405797
Atomization enthalpy at 298.15 K (kcal/mol): -1590.895329795
Atomization free energy at 298.15 K (kcal/mol): -1472.454261063