Molecule SMILES: OC1CC2C3OC(C1)C23
Rotational constants A, B, C (GHz): 2.70478, 1.8109, 1.60946
Dipole moment mu (Debye): 3.0985
Isotropic polarizability alpha (Bohr^3): 72.99
HOMO energy (Hartree): -0.2409
LUMO energy (Hartree): 0.071
HOMO-LUMO gap (Hartree): 0.3119
Electronic spatial extent r2 (Bohr^2): 926.0766
Zero-point vibrational energy (Hartree): 0.162452
Internal energy at 0 K (Hartree): -422.997825
Internal energy at 298.15 K (Hartree): -422.991055
Enthalpy at 298.15 K (Hartree): -422.990111
Free energy at 298.15 K (Hartree): -423.028579
Heat capacity at 298.15 K (cal/mol K): 28.774
Atomization energy at 0 K (kcal/mol): -1843.955904297
Atomization energy at 298.15 K (kcal/mol): -1856.5945630661
Atomization enthalpy at 298.15 K (kcal/mol): -1867.263471084
Atomization free energy at 298.15 K (kcal/mol): -1713.743394234