Molecule SMILES: C1CC2C3OC2C3O1
Rotational constants A, B, C (GHz): 4.2784, 2.23744, 1.81571
Dipole moment mu (Debye): 2.1442
Isotropic polarizability alpha (Bohr^3): 63.18
HOMO energy (Hartree): -0.2355
LUMO energy (Hartree): 0.0687
HOMO-LUMO gap (Hartree): 0.3042
Electronic spatial extent r2 (Bohr^2): 744.0254
Zero-point vibrational energy (Hartree): 0.132896
Internal energy at 0 K (Hartree): -383.671733
Internal energy at 298.15 K (Hartree): -383.66601
Enthalpy at 298.15 K (Hartree): -383.665066
Free energy at 298.15 K (Hartree): -383.701303
Heat capacity at 298.15 K (cal/mol K): 23.579
Atomization energy at 0 K (kcal/mol): -1543.5209103311
Atomization energy at 298.15 K (kcal/mol): -1554.1502852821
Atomization enthalpy at 298.15 K (kcal/mol): -1563.040832794
Atomization free energy at 298.15 K (kcal/mol): -1435.063509789