Molecule SMILES: CC(C#N)C(C)=O
Rotational constants A, B, C (GHz): 3.58259, 2.33985, 1.52089
Dipole moment mu (Debye): 2.3072
Isotropic polarizability alpha (Bohr^3): 58.06
HOMO energy (Hartree): -0.2691
LUMO energy (Hartree): -0.0369
HOMO-LUMO gap (Hartree): 0.2322
Electronic spatial extent r2 (Bohr^2): 788.893
Zero-point vibrational energy (Hartree): 0.110987
Internal energy at 0 K (Hartree): -324.616647
Internal energy at 298.15 K (Hartree): -324.608557
Enthalpy at 298.15 K (Hartree): -324.607613
Free energy at 298.15 K (Hartree): -324.64962
Heat capacity at 298.15 K (cal/mol K): 27.378
Atomization energy at 0 K (kcal/mol): -1400.873681924
Atomization energy at 298.15 K (kcal/mol): -1408.240010075
Atomization enthalpy at 298.15 K (kcal/mol): -1415.945193086
Atomization free energy at 298.15 K (kcal/mol): -1310.3122105531