Molecule SMILES: C1C23COC12CCCC3
Rotational constants A, B, C (GHz): 2.68995, 1.69485, 1.40497
Dipole moment mu (Debye): 1.842
Isotropic polarizability alpha (Bohr^3): 80.7
HOMO energy (Hartree): -0.2206
LUMO energy (Hartree): 0.0766
HOMO-LUMO gap (Hartree): 0.2971
Electronic spatial extent r2 (Bohr^2): 1024.144
Zero-point vibrational energy (Hartree): 0.185253
Internal energy at 0 K (Hartree): -387.065201
Internal energy at 298.15 K (Hartree): -387.057798
Enthalpy at 298.15 K (Hartree): -387.056854
Free energy at 298.15 K (Hartree): -387.096623
Heat capacity at 298.15 K (cal/mol K): 30.86
Atomization energy at 0 K (kcal/mol): -2022.5681835301
Atomization energy at 298.15 K (kcal/mol): -2036.587362099
Atomization enthalpy at 298.15 K (kcal/mol): -2048.442262127
Atomization free energy at 298.15 K (kcal/mol): -1879.659911379