Molecule SMILES: OC1C(O)C(=O)C1O
Rotational constants A, B, C (GHz): 2.76815, 2.12287, 1.52072
Dipole moment mu (Debye): 1.3847
Isotropic polarizability alpha (Bohr^3): 53.78
HOMO energy (Hartree): -0.2391
LUMO energy (Hartree): -0.0554
HOMO-LUMO gap (Hartree): 0.1836
Electronic spatial extent r2 (Bohr^2): 830.1286
Zero-point vibrational energy (Hartree): 0.104334
Internal energy at 0 K (Hartree): -456.787942
Internal energy at 298.15 K (Hartree): -456.779364
Enthalpy at 298.15 K (Hartree): -456.77842
Free energy at 298.15 K (Hartree): -456.821687
Heat capacity at 298.15 K (cal/mol K): 29.774
Atomization energy at 0 K (kcal/mol): -1343.4340181001
Atomization energy at 298.15 K (kcal/mol): -1350.49349435
Atomization enthalpy at 298.15 K (kcal/mol): -1358.198049852
Atomization free energy at 298.15 K (kcal/mol): -1250.455382061