Molecule SMILES: CCC(=O)C(C)(O)CC
Rotational constants A, B, C (GHz): 2.76921, 0.96224, 0.9225
Dipole moment mu (Debye): 2.4581
Isotropic polarizability alpha (Bohr^3): 82.31
HOMO energy (Hartree): -0.2372
LUMO energy (Hartree): -0.0074
HOMO-LUMO gap (Hartree): 0.2298
Electronic spatial extent r2 (Bohr^2): 1473.8478
Zero-point vibrational energy (Hartree): 0.201154
Internal energy at 0 K (Hartree): -425.459173
Internal energy at 298.15 K (Hartree): -425.447558
Enthalpy at 298.15 K (Hartree): -425.446614
Free energy at 298.15 K (Hartree): -425.496386
Heat capacity at 298.15 K (cal/mol K): 41.784
Atomization energy at 0 K (kcal/mol): -2132.7706866011
Atomization energy at 298.15 K (kcal/mol): -2145.9232752411
Atomization enthalpy at 298.15 K (kcal/mol): -2158.964167279
Atomization free energy at 298.15 K (kcal/mol): -1979.869333625