Molecule SMILES: CCc1cc(co1)C#N
Rotational constants A, B, C (GHz): 5.62199, 0.85121, 0.78095
Dipole moment mu (Debye): 4.7298
Isotropic polarizability alpha (Bohr^3): 79.62
HOMO energy (Hartree): -0.243
LUMO energy (Hartree): -0.0275
HOMO-LUMO gap (Hartree): 0.2155
Electronic spatial extent r2 (Bohr^2): 1439.1015
Zero-point vibrational energy (Hartree): 0.125022
Internal energy at 0 K (Hartree): -400.805354
Internal energy at 298.15 K (Hartree): -400.797029
Enthalpy at 298.15 K (Hartree): -400.796084
Free energy at 298.15 K (Hartree): -400.838982
Heat capacity at 298.15 K (cal/mol K): 30.069
Atomization energy at 0 K (kcal/mol): -1711.5929208911
Atomization energy at 298.15 K (kcal/mol): -1720.5901449331
Atomization enthalpy at 298.15 K (kcal/mol): -1729.479437427
Atomization free energy at 298.15 K (kcal/mol): -1603.1882311051