Molecule SMILES: C1OCC23COCC2C13
Rotational constants A, B, C (GHz): 3.78345, 1.39134, 1.21614
Dipole moment mu (Debye): 0.0177
Isotropic polarizability alpha (Bohr^3): 74.46
HOMO energy (Hartree): -0.2525
LUMO energy (Hartree): 0.0942
HOMO-LUMO gap (Hartree): 0.3467
Electronic spatial extent r2 (Bohr^2): 1053.3092
Zero-point vibrational energy (Hartree): 0.162561
Internal energy at 0 K (Hartree): -423.019066
Internal energy at 298.15 K (Hartree): -423.012056
Enthalpy at 298.15 K (Hartree): -423.011112
Free energy at 298.15 K (Hartree): -423.050289
Heat capacity at 298.15 K (cal/mol K): 28.105
Atomization energy at 0 K (kcal/mol): -1857.2848229661
Atomization energy at 298.15 K (kcal/mol): -1869.772879575
Atomization enthalpy at 298.15 K (kcal/mol): -1880.4417875931
Atomization free energy at 298.15 K (kcal/mol): -1727.3666146241