Molecule SMILES: CCc1cc(oc1)C#N
Rotational constants A, B, C (GHz): 4.59624, 0.8955, 0.78635
Dipole moment mu (Debye): 5.1817
Isotropic polarizability alpha (Bohr^3): 81.28
HOMO energy (Hartree): -0.2449
LUMO energy (Hartree): -0.0425
HOMO-LUMO gap (Hartree): 0.2024
Electronic spatial extent r2 (Bohr^2): 1426.3812
Zero-point vibrational energy (Hartree): 0.124984
Internal energy at 0 K (Hartree): -400.79908
Internal energy at 298.15 K (Hartree): -400.790762
Enthalpy at 298.15 K (Hartree): -400.789817
Free energy at 298.15 K (Hartree): -400.832798
Heat capacity at 298.15 K (cal/mol K): 29.992
Atomization energy at 0 K (kcal/mol): -1707.6559294251
Atomization energy at 298.15 K (kcal/mol): -1716.65754603
Atomization enthalpy at 298.15 K (kcal/mol): -1725.546838524
Atomization free energy at 298.15 K (kcal/mol): -1599.3077154491