Molecule SMILES: CC1(CCO1)C1CCO1
Rotational constants A, B, C (GHz): 3.29567, 1.14922, 1.12938
Dipole moment mu (Debye): 0.0967
Isotropic polarizability alpha (Bohr^3): 77.82
HOMO energy (Hartree): -0.2347
LUMO energy (Hartree): 0.0681
HOMO-LUMO gap (Hartree): 0.3028
Electronic spatial extent r2 (Bohr^2): 1212.3382
Zero-point vibrational energy (Hartree): 0.182057
Internal energy at 0 K (Hartree): -424.191458
Internal energy at 298.15 K (Hartree): -424.182394
Enthalpy at 298.15 K (Hartree): -424.18145
Free energy at 298.15 K (Hartree): -424.226171
Heat capacity at 298.15 K (cal/mol K): 33.339
Atomization energy at 0 K (kcal/mol): -1965.1197345801
Atomization energy at 298.15 K (kcal/mol): -1978.095993191
Atomization enthalpy at 298.15 K (kcal/mol): -1989.950893219
Atomization free energy at 298.15 K (kcal/mol): -1824.0205708761