Molecule SMILES: CCC(=O)OCC(=O)C
Rotational constants A, B, C (GHz): 4.02392, 0.81623, 0.8035
Dipole moment mu (Debye): 2.5268
Isotropic polarizability alpha (Bohr^3): 72.99
HOMO energy (Hartree): -0.2528
LUMO energy (Hartree): -0.0173
HOMO-LUMO gap (Hartree): 0.2356
Electronic spatial extent r2 (Bohr^2): 1548.9875
Zero-point vibrational energy (Hartree): 0.15516
Internal energy at 0 K (Hartree): -460.224794
Internal energy at 298.15 K (Hartree): -460.214143
Enthalpy at 298.15 K (Hartree): -460.213199
Free energy at 298.15 K (Hartree): -460.262464
Heat capacity at 298.15 K (cal/mol K): 35.994
Atomization energy at 0 K (kcal/mol): -1849.7051417551
Atomization energy at 298.15 K (kcal/mol): -1859.907810586
Atomization enthalpy at 298.15 K (kcal/mol): -1870.576718604
Atomization free energy at 298.15 K (kcal/mol): -1723.5764602641