Molecule SMILES: OC1C2OC3C(O)C1C23
Rotational constants A, B, C (GHz): 2.3305, 2.14771, 1.69071
Dipole moment mu (Debye): 2.8367
Isotropic polarizability alpha (Bohr^3): 65.65
HOMO energy (Hartree): -0.2424
LUMO energy (Hartree): 0.0482
HOMO-LUMO gap (Hartree): 0.2907
Electronic spatial extent r2 (Bohr^2): 868.8036
Zero-point vibrational energy (Hartree): 0.137852
Internal energy at 0 K (Hartree): -458.904985
Internal energy at 298.15 K (Hartree): -458.898209
Enthalpy at 298.15 K (Hartree): -458.897265
Free energy at 298.15 K (Hartree): -458.935843
Heat capacity at 298.15 K (cal/mol K): 27.982
Atomization energy at 0 K (kcal/mol): -1649.3647358881
Atomization energy at 298.15 K (kcal/mol): -1660.2218966061
Atomization enthalpy at 298.15 K (kcal/mol): -1669.704812614
Atomization free energy at 298.15 K (kcal/mol): -1532.332424861