Molecule SMILES: CC(=O)CC(O)CC#N
Rotational constants A, B, C (GHz): 3.38971, 0.82667, 0.69879
Dipole moment mu (Debye): 6.652
Isotropic polarizability alpha (Bohr^3): 73.45
HOMO energy (Hartree): -0.2651
LUMO energy (Hartree): -0.0333
HOMO-LUMO gap (Hartree): 0.2317
Electronic spatial extent r2 (Bohr^2): 1578.6456
Zero-point vibrational energy (Hartree): 0.144158
Internal energy at 0 K (Hartree): -439.120666
Internal energy at 298.15 K (Hartree): -439.110271
Enthalpy at 298.15 K (Hartree): -439.109326
Free energy at 298.15 K (Hartree): -439.157335
Heat capacity at 298.15 K (cal/mol K): 35.895
Atomization energy at 0 K (kcal/mol): -1772.4355660221
Atomization energy at 298.15 K (kcal/mol): -1781.910324413
Atomization enthalpy at 298.15 K (kcal/mol): -1791.985608917
Atomization free energy at 298.15 K (kcal/mol): -1652.3121456611