Molecule SMILES: OC12CC3OC(C1)C3C2
Rotational constants A, B, C (GHz): 3.11339, 1.66869, 1.63508
Dipole moment mu (Debye): 0.3956
Isotropic polarizability alpha (Bohr^3): 72.75
HOMO energy (Hartree): -0.2403
LUMO energy (Hartree): 0.0683
HOMO-LUMO gap (Hartree): 0.3085
Electronic spatial extent r2 (Bohr^2): 914.9387
Zero-point vibrational energy (Hartree): 0.162276
Internal energy at 0 K (Hartree): -423.030886
Internal energy at 298.15 K (Hartree): -423.024257
Enthalpy at 298.15 K (Hartree): -423.023313
Free energy at 298.15 K (Hartree): -423.061316
Heat capacity at 298.15 K (cal/mol K): 28.771
Atomization energy at 0 K (kcal/mol): -1864.7019793461
Atomization energy at 298.15 K (kcal/mol): -1877.429116884
Atomization enthalpy at 298.15 K (kcal/mol): -1888.098024902
Atomization free energy at 298.15 K (kcal/mol): -1734.286156367