Molecule SMILES: OC12C3OC3C1OC2=O
Rotational constants A, B, C (GHz): 2.57618, 1.89951, 1.54958
Dipole moment mu (Debye): 6.0271
Isotropic polarizability alpha (Bohr^3): 56.76
HOMO energy (Hartree): -0.2697
LUMO energy (Hartree): -0.0121
HOMO-LUMO gap (Hartree): 0.2576
Electronic spatial extent r2 (Bohr^2): 861.9507
Zero-point vibrational energy (Hartree): 0.087723
Internal energy at 0 K (Hartree): -493.647241
Internal energy at 298.15 K (Hartree): -493.640224
Enthalpy at 298.15 K (Hartree): -493.639279
Free energy at 298.15 K (Hartree): -493.678609
Heat capacity at 298.15 K (cal/mol K): 26.705
Atomization energy at 0 K (kcal/mol): -1351.6374432571
Atomization energy at 298.15 K (kcal/mol): -1358.788535821
Atomization enthalpy at 298.15 K (kcal/mol): -1365.8988403
Atomization free energy at 298.15 K (kcal/mol): -1261.411061692