Molecule SMILES: CC(C1CN1)C(C)=O
Rotational constants A, B, C (GHz): 2.96907, 1.51055, 1.1975
Dipole moment mu (Debye): 3.0895
Isotropic polarizability alpha (Bohr^3): 71.91
HOMO energy (Hartree): -0.2374
LUMO energy (Hartree): -0.0158
HOMO-LUMO gap (Hartree): 0.2216
Electronic spatial extent r2 (Bohr^2): 1073.3497
Zero-point vibrational energy (Hartree): 0.163698
Internal energy at 0 K (Hartree): -365.05757
Internal energy at 298.15 K (Hartree): -365.048353
Enthalpy at 298.15 K (Hartree): -365.047409
Free energy at 298.15 K (Hartree): -365.092177
Heat capacity at 298.15 K (cal/mol K): 32.704
Atomization energy at 0 K (kcal/mol): -1773.023541955
Atomization energy at 298.15 K (kcal/mol): -1784.1260586921
Atomization enthalpy at 298.15 K (kcal/mol): -1794.795594219
Atomization free energy at 298.15 K (kcal/mol): -1647.618378341