Molecule SMILES: CCC(O)COCC=O
Rotational constants A, B, C (GHz): 4.14637, 0.60553, 0.55336
Dipole moment mu (Debye): 2.4126
Isotropic polarizability alpha (Bohr^3): 76.66
HOMO energy (Hartree): -0.2497
LUMO energy (Hartree): -0.0336
HOMO-LUMO gap (Hartree): 0.2161
Electronic spatial extent r2 (Bohr^2): 1991.7939
Zero-point vibrational energy (Hartree): 0.178305
Internal energy at 0 K (Hartree): -461.356907
Internal energy at 298.15 K (Hartree): -461.345868
Enthalpy at 298.15 K (Hartree): -461.344924
Free energy at 298.15 K (Hartree): -461.394729
Heat capacity at 298.15 K (cal/mol K): 38.096
Atomization energy at 0 K (kcal/mol): -1932.2646183581
Atomization energy at 298.15 K (kcal/mol): -1944.0009191851
Atomization enthalpy at 298.15 K (kcal/mol): -1955.855819213
Atomization free energy at 298.15 K (kcal/mol): -1792.8603564631