Molecule SMILES: OC12CC(C1)C1OCC21
Rotational constants A, B, C (GHz): 2.82935, 1.80678, 1.43179
Dipole moment mu (Debye): 1.9757
Isotropic polarizability alpha (Bohr^3): 73.52
HOMO energy (Hartree): -0.2449
LUMO energy (Hartree): 0.0686
HOMO-LUMO gap (Hartree): 0.3136
Electronic spatial extent r2 (Bohr^2): 953.1306
Zero-point vibrational energy (Hartree): 0.161634
Internal energy at 0 K (Hartree): -422.99119
Internal energy at 298.15 K (Hartree): -422.984287
Enthalpy at 298.15 K (Hartree): -422.983343
Free energy at 298.15 K (Hartree): -423.022011
Heat capacity at 298.15 K (cal/mol K): 29.226
Atomization energy at 0 K (kcal/mol): -1839.7923820821
Atomization energy at 298.15 K (kcal/mol): -1852.347582154
Atomization enthalpy at 298.15 K (kcal/mol): -1863.016490172
Atomization free energy at 298.15 K (kcal/mol): -1709.6219151221