Molecule SMILES: CC1=CC(CC1=O)C#N
Rotational constants A, B, C (GHz): 3.22596, 1.12758, 0.9056
Dipole moment mu (Debye): 3.1433
Isotropic polarizability alpha (Bohr^3): 76.96
HOMO energy (Hartree): -0.259
LUMO energy (Hartree): -0.0627
HOMO-LUMO gap (Hartree): 0.1963
Electronic spatial extent r2 (Bohr^2): 1257.0544
Zero-point vibrational energy (Hartree): 0.124046
Internal energy at 0 K (Hartree): -400.808171
Internal energy at 298.15 K (Hartree): -400.799607
Enthalpy at 298.15 K (Hartree): -400.798663
Free energy at 298.15 K (Hartree): -400.842131
Heat capacity at 298.15 K (cal/mol K): 30.627
Atomization energy at 0 K (kcal/mol): -1713.3606137441
Atomization energy at 298.15 K (kcal/mol): -1722.2078631351
Atomization enthalpy at 298.15 K (kcal/mol): -1731.097783138
Atomization free energy at 298.15 K (kcal/mol): -1605.1642569461