Molecule SMILES: OCC12OC1C(O)C2=O
Rotational constants A, B, C (GHz): 2.96822, 1.33799, 1.05535
Dipole moment mu (Debye): 1.9295
Isotropic polarizability alpha (Bohr^3): 61.52
HOMO energy (Hartree): -0.2402
LUMO energy (Hartree): -0.0459
HOMO-LUMO gap (Hartree): 0.1943
Electronic spatial extent r2 (Bohr^2): 1107.574
Zero-point vibrational energy (Hartree): 0.110376
Internal energy at 0 K (Hartree): -494.854373
Internal energy at 298.15 K (Hartree): -494.845809
Enthalpy at 298.15 K (Hartree): -494.844865
Free energy at 298.15 K (Hartree): -494.888163
Heat capacity at 298.15 K (cal/mol K): 30.886
Atomization energy at 0 K (kcal/mol): -1481.2720175311
Atomization energy at 298.15 K (kcal/mol): -1489.22945916
Atomization enthalpy at 298.15 K (kcal/mol): -1497.526383158
Atomization free energy at 298.15 K (kcal/mol): -1379.1945009921