Molecule SMILES: CCC(=O)C(=O)OCC
Rotational constants A, B, C (GHz): 4.18426, 0.80435, 0.72355
Dipole moment mu (Debye): 1.3159
Isotropic polarizability alpha (Bohr^3): 73.75
HOMO energy (Hartree): -0.2487
LUMO energy (Hartree): -0.0667
HOMO-LUMO gap (Hartree): 0.1819
Electronic spatial extent r2 (Bohr^2): 1632.6429
Zero-point vibrational energy (Hartree): 0.155772
Internal energy at 0 K (Hartree): -460.21692
Internal energy at 298.15 K (Hartree): -460.206366
Enthalpy at 298.15 K (Hartree): -460.205422
Free energy at 298.15 K (Hartree): -460.254224
Heat capacity at 298.15 K (cal/mol K): 35.914
Atomization energy at 0 K (kcal/mol): -1844.7641358891
Atomization energy at 298.15 K (kcal/mol): -1855.027673093
Atomization enthalpy at 298.15 K (kcal/mol): -1865.696581111
Atomization free energy at 298.15 K (kcal/mol): -1718.4057861041