Molecule SMILES: OC1C2OC1C1CC21
Rotational constants A, B, C (GHz): 4.37808, 1.98049, 1.84839
Dipole moment mu (Debye): 1.8507
Isotropic polarizability alpha (Bohr^3): 62.5
HOMO energy (Hartree): -0.2537
LUMO energy (Hartree): 0.0808
HOMO-LUMO gap (Hartree): 0.3345
Electronic spatial extent r2 (Bohr^2): 763.0372
Zero-point vibrational energy (Hartree): 0.132702
Internal energy at 0 K (Hartree): -383.67727
Internal energy at 298.15 K (Hartree): -383.671399
Enthalpy at 298.15 K (Hartree): -383.670454
Free energy at 298.15 K (Hartree): -383.706834
Heat capacity at 298.15 K (cal/mol K): 24.932
Atomization energy at 0 K (kcal/mol): -1546.9954276641
Atomization energy at 298.15 K (kcal/mol): -1557.5319312831
Atomization enthalpy at 298.15 K (kcal/mol): -1566.421851286
Atomization free energy at 298.15 K (kcal/mol): -1438.534262068