Molecule SMILES: CCC(=O)COC(=O)C
Rotational constants A, B, C (GHz): 4.02808, 0.80992, 0.79536
Dipole moment mu (Debye): 2.48
Isotropic polarizability alpha (Bohr^3): 72.83
HOMO energy (Hartree): -0.2513
LUMO energy (Hartree): -0.0154
HOMO-LUMO gap (Hartree): 0.2359
Electronic spatial extent r2 (Bohr^2): 1555.0279
Zero-point vibrational energy (Hartree): 0.155216
Internal energy at 0 K (Hartree): -460.224661
Internal energy at 298.15 K (Hartree): -460.213982
Enthalpy at 298.15 K (Hartree): -460.213038
Free energy at 298.15 K (Hartree): -460.26247
Heat capacity at 298.15 K (cal/mol K): 35.953
Atomization energy at 0 K (kcal/mol): -1849.6216830581
Atomization energy at 298.15 K (kcal/mol): -1859.8067816371
Atomization enthalpy at 298.15 K (kcal/mol): -1870.475689655
Atomization free energy at 298.15 K (kcal/mol): -1723.5802253181