Molecule SMILES: CC(CC#N)CC(C)=O
Rotational constants A, B, C (GHz): 4.30305, 0.69866, 0.66419
Dipole moment mu (Debye): 5.6088
Isotropic polarizability alpha (Bohr^3): 80.19
HOMO energy (Hartree): -0.2579
LUMO energy (Hartree): -0.0236
HOMO-LUMO gap (Hartree): 0.2343
Electronic spatial extent r2 (Bohr^2): 1711.7797
Zero-point vibrational energy (Hartree): 0.167803
Internal energy at 0 K (Hartree): -403.196935
Internal energy at 298.15 K (Hartree): -403.186291
Enthalpy at 298.15 K (Hartree): -403.185347
Free energy at 298.15 K (Hartree): -403.233811
Heat capacity at 298.15 K (cal/mol K): 37.05
Atomization energy at 0 K (kcal/mol): -1956.628282792
Atomization energy at 298.15 K (kcal/mol): -1967.724524439
Atomization enthalpy at 298.15 K (kcal/mol): -1978.986428462
Atomization free energy at 298.15 K (kcal/mol): -1823.519818694