Molecule SMILES: CC1C(CC#N)CC1=O
Rotational constants A, B, C (GHz): 3.03125, 1.00991, 0.84523
Dipole moment mu (Debye): 3.4531
Isotropic polarizability alpha (Bohr^3): 76.59
HOMO energy (Hartree): -0.2528
LUMO energy (Hartree): -0.0327
HOMO-LUMO gap (Hartree): 0.2202
Electronic spatial extent r2 (Bohr^2): 1356.9974
Zero-point vibrational energy (Hartree): 0.146172
Internal energy at 0 K (Hartree): -401.977259
Internal energy at 298.15 K (Hartree): -401.968037
Enthalpy at 298.15 K (Hartree): -401.967093
Free energy at 298.15 K (Hartree): -402.012044
Heat capacity at 298.15 K (cal/mol K): 33.089
Atomization energy at 0 K (kcal/mol): -1819.122235622
Atomization energy at 298.15 K (kcal/mol): -1829.333689579
Atomization enthalpy at 298.15 K (kcal/mol): -1839.409601592
Atomization free energy at 298.15 K (kcal/mol): -1698.0726119771