Molecule SMILES: OC1C2OC1C(=O)C2O
Rotational constants A, B, C (GHz): 2.73997, 1.50827, 1.30125
Dipole moment mu (Debye): 1.7009
Isotropic polarizability alpha (Bohr^3): 61.1
HOMO energy (Hartree): -0.2399
LUMO energy (Hartree): -0.036
HOMO-LUMO gap (Hartree): 0.204
Electronic spatial extent r2 (Bohr^2): 987.8631
Zero-point vibrational energy (Hartree): 0.111663
Internal energy at 0 K (Hartree): -494.865347
Internal energy at 298.15 K (Hartree): -494.857556
Enthalpy at 298.15 K (Hartree): -494.856612
Free energy at 298.15 K (Hartree): -494.897596
Heat capacity at 298.15 K (cal/mol K): 29.485
Atomization energy at 0 K (kcal/mol): -1488.1583012971
Atomization energy at 298.15 K (kcal/mol): -1496.600807383
Atomization enthalpy at 298.15 K (kcal/mol): -1504.897731381
Atomization free energy at 298.15 K (kcal/mol): -1385.1137933891