Molecule SMILES: CC1(CC#N)CC1C=O
Rotational constants A, B, C (GHz): 4.4125, 0.80434, 0.7788
Dipole moment mu (Debye): 0.7952
Isotropic polarizability alpha (Bohr^3): 78.46
HOMO energy (Hartree): -0.2596
LUMO energy (Hartree): -0.0337
HOMO-LUMO gap (Hartree): 0.2259
Electronic spatial extent r2 (Bohr^2): 1461.8112
Zero-point vibrational energy (Hartree): 0.145633
Internal energy at 0 K (Hartree): -401.966682
Internal energy at 298.15 K (Hartree): -401.957232
Enthalpy at 298.15 K (Hartree): -401.956287
Free energy at 298.15 K (Hartree): -402.001428
Heat capacity at 298.15 K (cal/mol K): 33.929
Atomization energy at 0 K (kcal/mol): -1812.485072929
Atomization energy at 298.15 K (kcal/mol): -1822.553454834
Atomization enthalpy at 298.15 K (kcal/mol): -1832.628739338
Atomization free energy at 298.15 K (kcal/mol): -1691.410976433