Molecule SMILES: O1C2C1C1OC3C(O1)C23
Rotational constants A, B, C (GHz): 3.06982, 2.14461, 1.92219
Dipole moment mu (Debye): 2.0476
Isotropic polarizability alpha (Bohr^3): 61.2
HOMO energy (Hartree): -0.2409
LUMO energy (Hartree): 0.0758
HOMO-LUMO gap (Hartree): 0.3167
Electronic spatial extent r2 (Bohr^2): 769.9559
Zero-point vibrational energy (Hartree): 0.115366
Internal energy at 0 K (Hartree): -457.718506
Internal energy at 298.15 K (Hartree): -457.712993
Enthalpy at 298.15 K (Hartree): -457.712049
Free energy at 298.15 K (Hartree): -457.748121
Heat capacity at 298.15 K (cal/mol K): 23.665
Atomization energy at 0 K (kcal/mol): -1532.6901049911
Atomization energy at 298.15 K (kcal/mol): -1542.562704088
Atomization enthalpy at 298.15 K (kcal/mol): -1550.859628086
Atomization free energy at 298.15 K (kcal/mol): -1428.248762049