Molecule SMILES: CCOC(=O)CC(=O)C
Rotational constants A, B, C (GHz): 4.02079, 0.79415, 0.72356
Dipole moment mu (Debye): 2.5251
Isotropic polarizability alpha (Bohr^3): 74.32
HOMO energy (Hartree): -0.2498
LUMO energy (Hartree): -0.0223
HOMO-LUMO gap (Hartree): 0.2275
Electronic spatial extent r2 (Bohr^2): 1613.0069
Zero-point vibrational energy (Hartree): 0.155823
Internal energy at 0 K (Hartree): -460.224761
Internal energy at 298.15 K (Hartree): -460.214311
Enthalpy at 298.15 K (Hartree): -460.213367
Free energy at 298.15 K (Hartree): -460.262438
Heat capacity at 298.15 K (cal/mol K): 35.696
Atomization energy at 0 K (kcal/mol): -1849.6844339581
Atomization energy at 298.15 K (kcal/mol): -1860.0132320981
Atomization enthalpy at 298.15 K (kcal/mol): -1870.6821401161
Atomization free energy at 298.15 K (kcal/mol): -1723.56014503