Molecule SMILES: CC1OCC2CC2O1
Rotational constants A, B, C (GHz): 3.88732, 1.92539, 1.48568
Dipole moment mu (Debye): 1.5967
Isotropic polarizability alpha (Bohr^3): 67.62
HOMO energy (Hartree): -0.2467
LUMO energy (Hartree): 0.0877
HOMO-LUMO gap (Hartree): 0.3344
Electronic spatial extent r2 (Bohr^2): 887.1591
Zero-point vibrational energy (Hartree): 0.154828
Internal energy at 0 K (Hartree): -384.931767
Internal energy at 298.15 K (Hartree): -384.924603
Enthalpy at 298.15 K (Hartree): -384.923658
Free energy at 298.15 K (Hartree): -384.9629
Heat capacity at 298.15 K (cal/mol K): 28.033
Atomization energy at 0 K (kcal/mol): -1706.351965723
Atomization energy at 298.15 K (kcal/mol): -1717.854205693
Atomization enthalpy at 298.15 K (kcal/mol): -1727.930117706
Atomization free energy at 298.15 K (kcal/mol): -1585.504399976