Molecule SMILES: CC(C)(CC=O)C=O
Rotational constants A, B, C (GHz): 3.87832, 1.19312, 1.17685
Dipole moment mu (Debye): 0.3562
Isotropic polarizability alpha (Bohr^3): 69.4
HOMO energy (Hartree): -0.2522
LUMO energy (Hartree): -0.0422
HOMO-LUMO gap (Hartree): 0.21
Electronic spatial extent r2 (Bohr^2): 1086.841
Zero-point vibrational energy (Hartree): 0.149555
Internal energy at 0 K (Hartree): -384.963742
Internal energy at 298.15 K (Hartree): -384.954147
Enthalpy at 298.15 K (Hartree): -384.953203
Free energy at 298.15 K (Hartree): -384.998772
Heat capacity at 298.15 K (cal/mol K): 33.246
Atomization energy at 0 K (kcal/mol): -1726.4165659981
Atomization energy at 298.15 K (kcal/mol): -1736.393331589
Atomization enthalpy at 298.15 K (kcal/mol): -1746.469871111
Atomization free energy at 298.15 K (kcal/mol): -1608.014402824