Molecule SMILES: CC1CC(C#N)C(=O)C1
Rotational constants A, B, C (GHz): 2.7665, 1.19447, 0.89193
Dipole moment mu (Debye): 5.8346
Isotropic polarizability alpha (Bohr^3): 76.98
HOMO energy (Hartree): -0.2615
LUMO energy (Hartree): -0.0386
HOMO-LUMO gap (Hartree): 0.2229
Electronic spatial extent r2 (Bohr^2): 1295.4742
Zero-point vibrational energy (Hartree): 0.147447
Internal energy at 0 K (Hartree): -402.003321
Internal energy at 298.15 K (Hartree): -401.9946
Enthalpy at 298.15 K (Hartree): -401.993656
Free energy at 298.15 K (Hartree): -402.037196
Heat capacity at 298.15 K (cal/mol K): 32.198
Atomization energy at 0 K (kcal/mol): -1835.4763751801
Atomization energy at 298.15 K (kcal/mol): -1846.0022111461
Atomization enthalpy at 298.15 K (kcal/mol): -1856.078123159
Atomization free energy at 298.15 K (kcal/mol): -1713.8557183451