Molecule SMILES: COC1CC2OC2C1
Rotational constants A, B, C (GHz): 4.06698, 1.59262, 1.48947
Dipole moment mu (Debye): 2.604
Isotropic polarizability alpha (Bohr^3): 67.48
HOMO energy (Hartree): -0.2431
LUMO energy (Hartree): 0.085
HOMO-LUMO gap (Hartree): 0.3281
Electronic spatial extent r2 (Bohr^2): 928.2226
Zero-point vibrational energy (Hartree): 0.154075
Internal energy at 0 K (Hartree): -384.921596
Internal energy at 298.15 K (Hartree): -384.91411
Enthalpy at 298.15 K (Hartree): -384.913166
Free energy at 298.15 K (Hartree): -384.953513
Heat capacity at 298.15 K (cal/mol K): 28.145
Atomization energy at 0 K (kcal/mol): -1699.9695716841
Atomization energy at 298.15 K (kcal/mol): -1711.269753756
Atomization enthalpy at 298.15 K (kcal/mol): -1721.346293278
Atomization free energy at 298.15 K (kcal/mol): -1579.613972993