Molecule SMILES: OCC12OC(C1O)C2=O
Rotational constants A, B, C (GHz): 2.07866, 1.72458, 1.17391
Dipole moment mu (Debye): 1.0691
Isotropic polarizability alpha (Bohr^3): 61.79
HOMO energy (Hartree): -0.2586
LUMO energy (Hartree): -0.0333
HOMO-LUMO gap (Hartree): 0.2253
Electronic spatial extent r2 (Bohr^2): 1046.2762
Zero-point vibrational energy (Hartree): 0.110444
Internal energy at 0 K (Hartree): -494.823957
Internal energy at 298.15 K (Hartree): -494.81562
Enthalpy at 298.15 K (Hartree): -494.814676
Free energy at 298.15 K (Hartree): -494.857362
Heat capacity at 298.15 K (cal/mol K): 30.62
Atomization energy at 0 K (kcal/mol): -1462.1857037871
Atomization energy at 298.15 K (kcal/mol): -1470.2855899591
Atomization enthalpy at 298.15 K (kcal/mol): -1478.582513957
Atomization free energy at 298.15 K (kcal/mol): -1359.8665962831