Molecule SMILES: OCC12OC1C(=O)C2O
Rotational constants A, B, C (GHz): 3.08523, 1.27685, 1.0498
Dipole moment mu (Debye): 1.618
Isotropic polarizability alpha (Bohr^3): 62.17
HOMO energy (Hartree): -0.2445
LUMO energy (Hartree): -0.0422
HOMO-LUMO gap (Hartree): 0.2023
Electronic spatial extent r2 (Bohr^2): 1115.7722
Zero-point vibrational energy (Hartree): 0.109467
Internal energy at 0 K (Hartree): -494.850338
Internal energy at 298.15 K (Hartree): -494.841388
Enthalpy at 298.15 K (Hartree): -494.840444
Free energy at 298.15 K (Hartree): -494.884696
Heat capacity at 298.15 K (cal/mol K): 31.481
Atomization energy at 0 K (kcal/mol): -1478.7400187161
Atomization energy at 298.15 K (kcal/mol): -1486.455241871
Atomization enthalpy at 298.15 K (kcal/mol): -1494.752165869
Atomization free energy at 298.15 K (kcal/mol): -1377.0189272891