Molecule SMILES: CC1=CC(=O)CC1C#N
Rotational constants A, B, C (GHz): 2.69806, 1.29923, 0.94298
Dipole moment mu (Debye): 3.3601
Isotropic polarizability alpha (Bohr^3): 77.42
HOMO energy (Hartree): -0.2546
LUMO energy (Hartree): -0.0612
HOMO-LUMO gap (Hartree): 0.1934
Electronic spatial extent r2 (Bohr^2): 1204.3179
Zero-point vibrational energy (Hartree): 0.12411
Internal energy at 0 K (Hartree): -400.80905
Internal energy at 298.15 K (Hartree): -400.800614
Enthalpy at 298.15 K (Hartree): -400.79967
Free energy at 298.15 K (Hartree): -400.842691
Heat capacity at 298.15 K (cal/mol K): 30.54
Atomization energy at 0 K (kcal/mol): -1713.9121941551
Atomization energy at 298.15 K (kcal/mol): -1722.839764698
Atomization enthalpy at 298.15 K (kcal/mol): -1731.729684701
Atomization free energy at 298.15 K (kcal/mol): -1605.515661986