Molecule SMILES: C1CC2OCC=CC2O1
Rotational constants A, B, C (GHz): 3.27466, 1.52299, 1.09901
Dipole moment mu (Debye): 0.6911
Isotropic polarizability alpha (Bohr^3): 76.49
HOMO energy (Hartree): -0.2386
LUMO energy (Hartree): 0.0127
HOMO-LUMO gap (Hartree): 0.2513
Electronic spatial extent r2 (Bohr^2): 1096.2145
Zero-point vibrational energy (Hartree): 0.161902
Internal energy at 0 K (Hartree): -423.023273
Internal energy at 298.15 K (Hartree): -423.015923
Enthalpy at 298.15 K (Hartree): -423.014979
Free energy at 298.15 K (Hartree): -423.055163
Heat capacity at 298.15 K (cal/mol K): 29.002
Atomization energy at 0 K (kcal/mol): -1859.9247533291
Atomization energy at 298.15 K (kcal/mol): -1872.199456878
Atomization enthalpy at 298.15 K (kcal/mol): -1882.868364896
Atomization free energy at 298.15 K (kcal/mol): -1730.42509349