Molecule SMILES: OC12CC3OC1C23
Rotational constants A, B, C (GHz): 5.5915, 2.87053, 2.48799
Dipole moment mu (Debye): 0.8225
Isotropic polarizability alpha (Bohr^3): 52.28
HOMO energy (Hartree): -0.22
LUMO energy (Hartree): 0.0698
HOMO-LUMO gap (Hartree): 0.2898
Electronic spatial extent r2 (Bohr^2): 564.1492
Zero-point vibrational energy (Hartree): 0.101879
Internal energy at 0 K (Hartree): -344.371144
Internal energy at 298.15 K (Hartree): -344.36573
Enthalpy at 298.15 K (Hartree): -344.364786
Free energy at 298.15 K (Hartree): -344.399915
Heat capacity at 298.15 K (cal/mol K): 21.728
Atomization energy at 0 K (kcal/mol): -1259.0892783921
Atomization energy at 298.15 K (kcal/mol): -1267.246267883
Atomization enthalpy at 298.15 K (kcal/mol): -1274.358454889
Atomization free energy at 298.15 K (kcal/mol): -1172.628578336