Molecule SMILES: CC(CC(C)=NO)C=O
Rotational constants A, B, C (GHz): 3.54717, 0.75462, 0.70058
Dipole moment mu (Debye): 2.2931
Isotropic polarizability alpha (Bohr^3): 80.09
HOMO energy (Hartree): -0.2458
LUMO energy (Hartree): -0.0244
HOMO-LUMO gap (Hartree): 0.2214
Electronic spatial extent r2 (Bohr^2): 1632.0071
Zero-point vibrational energy (Hartree): 0.166441
Internal energy at 0 K (Hartree): -440.262886
Internal energy at 298.15 K (Hartree): -440.251822
Enthalpy at 298.15 K (Hartree): -440.250878
Free energy at 298.15 K (Hartree): -440.300879
Heat capacity at 298.15 K (cal/mol K): 37.996
Atomization energy at 0 K (kcal/mol): -1861.337276088
Atomization energy at 298.15 K (kcal/mol): -1872.1693364461
Atomization enthalpy at 298.15 K (kcal/mol): -1883.431240469
Atomization free energy at 298.15 K (kcal/mol): -1728.6737158711