Molecule SMILES: CCC(=O)COCC
Rotational constants A, B, C (GHz): 7.29831, 0.771, 0.71349
Dipole moment mu (Debye): 3.3362
Isotropic polarizability alpha (Bohr^3): 73.56
HOMO energy (Hartree): -0.2426
LUMO energy (Hartree): -0.0077
HOMO-LUMO gap (Hartree): 0.2349
Electronic spatial extent r2 (Bohr^2): 1638.578
Zero-point vibrational energy (Hartree): 0.173216
Internal energy at 0 K (Hartree): -386.155105
Internal energy at 298.15 K (Hartree): -386.14479
Enthalpy at 298.15 K (Hartree): -386.143846
Free energy at 298.15 K (Hartree): -386.192045
Heat capacity at 298.15 K (cal/mol K): 34.589
Atomization energy at 0 K (kcal/mol): -1846.155950851
Atomization energy at 298.15 K (kcal/mol): -1857.45801545
Atomization enthalpy at 298.15 K (kcal/mol): -1868.720546982
Atomization free energy at 298.15 K (kcal/mol): -1715.581368095