Molecule SMILES: CCC(=O)C(=O)COC
Rotational constants A, B, C (GHz): 4.56938, 0.72952, 0.63899
Dipole moment mu (Debye): 1.0128
Isotropic polarizability alpha (Bohr^3): 74.27
HOMO energy (Hartree): -0.2402
LUMO energy (Hartree): -0.0828
HOMO-LUMO gap (Hartree): 0.1574
Electronic spatial extent r2 (Bohr^2): 1769.9542
Zero-point vibrational energy (Hartree): 0.15439
Internal energy at 0 K (Hartree): -460.179744
Internal energy at 298.15 K (Hartree): -460.16883
Enthalpy at 298.15 K (Hartree): -460.167886
Free energy at 298.15 K (Hartree): -460.217482
Heat capacity at 298.15 K (cal/mol K): 36.369
Atomization energy at 0 K (kcal/mol): -1821.4358613051
Atomization energy at 298.15 K (kcal/mol): -1831.473495269
Atomization enthalpy at 298.15 K (kcal/mol): -1842.142403287
Atomization free energy at 298.15 K (kcal/mol): -1695.3498504261