Molecule SMILES: OC12COC1COC2=O
Rotational constants A, B, C (GHz): 2.34289, 1.94479, 1.41631
Dipole moment mu (Debye): 1.9362
Isotropic polarizability alpha (Bohr^3): 60.33
HOMO energy (Hartree): -0.2724
LUMO energy (Hartree): -0.0128
HOMO-LUMO gap (Hartree): 0.2596
Electronic spatial extent r2 (Bohr^2): 924.728
Zero-point vibrational energy (Hartree): 0.113074
Internal energy at 0 K (Hartree): -494.914697
Internal energy at 298.15 K (Hartree): -494.907314
Enthalpy at 298.15 K (Hartree): -494.906369
Free energy at 298.15 K (Hartree): -494.946688
Heat capacity at 298.15 K (cal/mol K): 27.773
Atomization energy at 0 K (kcal/mol): -1519.1258704471
Atomization energy at 298.15 K (kcal/mol): -1527.824400205
Atomization enthalpy at 298.15 K (kcal/mol): -1536.120696694
Atomization free energy at 298.15 K (kcal/mol): -1415.9194652171