Molecule SMILES: CC1OC2CC3OC2C13
Rotational constants A, B, C (GHz): 3.16324, 1.66079, 1.55309
Dipole moment mu (Debye): 1.305
Isotropic polarizability alpha (Bohr^3): 72.88
HOMO energy (Hartree): -0.2324
LUMO energy (Hartree): 0.0808
HOMO-LUMO gap (Hartree): 0.3132
Electronic spatial extent r2 (Bohr^2): 942.6151
Zero-point vibrational energy (Hartree): 0.161803
Internal energy at 0 K (Hartree): -423.006349
Internal energy at 298.15 K (Hartree): -422.99955
Enthalpy at 298.15 K (Hartree): -422.998606
Free energy at 298.15 K (Hartree): -423.037247
Heat capacity at 298.15 K (cal/mol K): 28.346
Atomization energy at 0 K (kcal/mol): -1849.3047910131
Atomization energy at 298.15 K (kcal/mol): -1861.925252021
Atomization enthalpy at 298.15 K (kcal/mol): -1872.594160039
Atomization free energy at 298.15 K (kcal/mol): -1719.1826422461