Molecule SMILES: OC1C2OC2C1(O)C=O
Rotational constants A, B, C (GHz): 2.81527, 1.42541, 1.26716
Dipole moment mu (Debye): 2.7247
Isotropic polarizability alpha (Bohr^3): 62.64
HOMO energy (Hartree): -0.2571
LUMO energy (Hartree): -0.0496
HOMO-LUMO gap (Hartree): 0.2075
Electronic spatial extent r2 (Bohr^2): 1008.9223
Zero-point vibrational energy (Hartree): 0.109925
Internal energy at 0 K (Hartree): -494.85584
Internal energy at 298.15 K (Hartree): -494.847606
Enthalpy at 298.15 K (Hartree): -494.846662
Free energy at 298.15 K (Hartree): -494.88873
Heat capacity at 298.15 K (cal/mol K): 30.581
Atomization energy at 0 K (kcal/mol): -1482.1925732341
Atomization energy at 298.15 K (kcal/mol): -1490.357092833
Atomization enthalpy at 298.15 K (kcal/mol): -1498.654016831
Atomization free energy at 298.15 K (kcal/mol): -1379.5502985951