Molecule SMILES: CC12OCCC1C1CC21
Rotational constants A, B, C (GHz): 2.3548, 1.91522, 1.48693
Dipole moment mu (Debye): 1.4053
Isotropic polarizability alpha (Bohr^3): 80.61
HOMO energy (Hartree): -0.2377
LUMO energy (Hartree): 0.0821
HOMO-LUMO gap (Hartree): 0.3198
Electronic spatial extent r2 (Bohr^2): 1003.3474
Zero-point vibrational energy (Hartree): 0.184098
Internal energy at 0 K (Hartree): -387.071923
Internal energy at 298.15 K (Hartree): -387.064194
Enthalpy at 298.15 K (Hartree): -387.06325
Free energy at 298.15 K (Hartree): -387.103621
Heat capacity at 298.15 K (cal/mol K): 31.721
Atomization energy at 0 K (kcal/mol): -2026.7862990281
Atomization energy at 298.15 K (kcal/mol): -2040.600909663
Atomization enthalpy at 298.15 K (kcal/mol): -2052.455809691
Atomization free energy at 298.15 K (kcal/mol): -1884.051219361