Molecule SMILES: OCC1OC2C(O)C12O
Rotational constants A, B, C (GHz): 2.36319, 1.34024, 1.14714
Dipole moment mu (Debye): 1.573
Isotropic polarizability alpha (Bohr^3): 63.75
HOMO energy (Hartree): -0.2399
LUMO energy (Hartree): 0.0433
HOMO-LUMO gap (Hartree): 0.2832
Electronic spatial extent r2 (Bohr^2): 1126.2292
Zero-point vibrational energy (Hartree): 0.133927
Internal energy at 0 K (Hartree): -496.029241
Internal energy at 298.15 K (Hartree): -496.020313
Enthalpy at 298.15 K (Hartree): -496.019369
Free energy at 298.15 K (Hartree): -496.062763
Heat capacity at 298.15 K (cal/mol K): 33.431
Atomization energy at 0 K (kcal/mol): -1590.6606414291
Atomization energy at 298.15 K (kcal/mol): -1600.16677527
Atomization enthalpy at 298.15 K (kcal/mol): -1609.649691278
Atomization free energy at 298.15 K (kcal/mol): -1475.0439907061