Molecule SMILES: CC(CC#N)C(C)=O
Rotational constants A, B, C (GHz): 4.33725, 1.11057, 1.00041
Dipole moment mu (Debye): 3.7971
Isotropic polarizability alpha (Bohr^3): 69.06
HOMO energy (Hartree): -0.2613
LUMO energy (Hartree): -0.0301
HOMO-LUMO gap (Hartree): 0.2312
Electronic spatial extent r2 (Bohr^2): 1180.1225
Zero-point vibrational energy (Hartree): 0.139627
Internal energy at 0 K (Hartree): -363.907728
Internal energy at 298.15 K (Hartree): -363.89835
Enthalpy at 298.15 K (Hartree): -363.897405
Free energy at 298.15 K (Hartree): -363.942627
Heat capacity at 298.15 K (cal/mol K): 32.142
Atomization energy at 0 K (kcal/mol): -1679.338958291
Atomization energy at 298.15 K (kcal/mol): -1688.563340591
Atomization enthalpy at 298.15 K (kcal/mol): -1698.046256599
Atomization free energy at 298.15 K (kcal/mol): -1567.4879890771