Molecule SMILES: CCc1c(con1)C#N
Rotational constants A, B, C (GHz): 1.98262, 1.74757, 0.9904
Dipole moment mu (Debye): 1.2656
Isotropic polarizability alpha (Bohr^3): 73.1
HOMO energy (Hartree): -0.2831
LUMO energy (Hartree): -0.0491
HOMO-LUMO gap (Hartree): 0.234
Electronic spatial extent r2 (Bohr^2): 1150.249
Zero-point vibrational energy (Hartree): 0.113134
Internal energy at 0 K (Hartree): -416.82697
Internal energy at 298.15 K (Hartree): -416.818834
Enthalpy at 298.15 K (Hartree): -416.81789
Free energy at 298.15 K (Hartree): -416.860409
Heat capacity at 298.15 K (cal/mol K): 29.077
Atomization energy at 0 K (kcal/mol): -1576.5529840911
Atomization energy at 298.15 K (kcal/mol): -1584.779627081
Atomization enthalpy at 298.15 K (kcal/mol): -1593.076551079
Atomization free energy at 298.15 K (kcal/mol): -1474.4070690711