Molecule SMILES: CC1=CCC(C#N)C1=O
Rotational constants A, B, C (GHz): 3.00641, 1.29168, 0.98189
Dipole moment mu (Debye): 5.8902
Isotropic polarizability alpha (Bohr^3): 76.88
HOMO energy (Hartree): -0.2617
LUMO energy (Hartree): -0.0633
HOMO-LUMO gap (Hartree): 0.1985
Electronic spatial extent r2 (Bohr^2): 1185.92
Zero-point vibrational energy (Hartree): 0.124175
Internal energy at 0 K (Hartree): -400.807918
Internal energy at 298.15 K (Hartree): -400.799391
Enthalpy at 298.15 K (Hartree): -400.798447
Free energy at 298.15 K (Hartree): -400.841799
Heat capacity at 298.15 K (cal/mol K): 30.513
Atomization energy at 0 K (kcal/mol): -1713.201853967
Atomization energy at 298.15 K (kcal/mol): -1722.0723211911
Atomization enthalpy at 298.15 K (kcal/mol): -1730.962241194
Atomization free energy at 298.15 K (kcal/mol): -1604.9559239581