Molecule SMILES: OCC1OC1C(=O)C=O
Rotational constants A, B, C (GHz): 3.48922, 0.90002, 0.84989
Dipole moment mu (Debye): 0.8765
Isotropic polarizability alpha (Bohr^3): 63.82
HOMO energy (Hartree): -0.2626
LUMO energy (Hartree): -0.1122
HOMO-LUMO gap (Hartree): 0.1504
Electronic spatial extent r2 (Bohr^2): 1355.5676
Zero-point vibrational energy (Hartree): 0.109298
Internal energy at 0 K (Hartree): -494.876963
Internal energy at 298.15 K (Hartree): -494.867762
Enthalpy at 298.15 K (Hartree): -494.866818
Free energy at 298.15 K (Hartree): -494.912327
Heat capacity at 298.15 K (cal/mol K): 31.376
Atomization energy at 0 K (kcal/mol): -1495.4474458411
Atomization energy at 298.15 K (kcal/mol): -1503.0051642371
Atomization enthalpy at 298.15 K (kcal/mol): -1511.302088235
Atomization free energy at 298.15 K (kcal/mol): -1394.3576284681