Molecule SMILES: CC(O)CC(C)CC#N
Rotational constants A, B, C (GHz): 2.99683, 0.77783, 0.69454
Dipole moment mu (Debye): 5.189
Isotropic polarizability alpha (Bohr^3): 83.27
HOMO energy (Hartree): -0.2778
LUMO energy (Hartree): 0.0386
HOMO-LUMO gap (Hartree): 0.3165
Electronic spatial extent r2 (Bohr^2): 1693.6821
Zero-point vibrational energy (Hartree): 0.191819
Internal energy at 0 K (Hartree): -404.375921
Internal energy at 298.15 K (Hartree): -404.364916
Enthalpy at 298.15 K (Hartree): -404.363972
Free energy at 298.15 K (Hartree): -404.413093
Heat capacity at 298.15 K (cal/mol K): 39.383
Atomization energy at 0 K (kcal/mol): -2068.6009887521
Atomization energy at 298.15 K (kcal/mol): -2081.247805138
Atomization enthalpy at 298.15 K (kcal/mol): -2093.695701171
Atomization free energy at 298.15 K (kcal/mol): -1922.307305546