Molecule SMILES: OCC12OC3C1C(=O)C23
Rotational constants A, B, C (GHz): 3.08627, 1.41114, 1.15583
Dipole moment mu (Debye): 2.1199
Isotropic polarizability alpha (Bohr^3): 64.88
HOMO energy (Hartree): -0.2387
LUMO energy (Hartree): -0.0098
HOMO-LUMO gap (Hartree): 0.2289
Electronic spatial extent r2 (Bohr^2): 1040.7435
Zero-point vibrational energy (Hartree): 0.111124
Internal energy at 0 K (Hartree): -457.674883
Internal energy at 298.15 K (Hartree): -457.667371
Enthalpy at 298.15 K (Hartree): -457.666427
Free energy at 298.15 K (Hartree): -457.70723
Heat capacity at 298.15 K (cal/mol K): 28.547
Atomization energy at 0 K (kcal/mol): -1505.3162798841
Atomization energy at 298.15 K (kcal/mol): -1513.93448849
Atomization enthalpy at 298.15 K (kcal/mol): -1522.231412488
Atomization free energy at 298.15 K (kcal/mol): -1402.58929153