Molecule SMILES: CC1CC2OCC12O
Rotational constants A, B, C (GHz): 2.63031, 2.15637, 1.76308
Dipole moment mu (Debye): 0.788
Isotropic polarizability alpha (Bohr^3): 67.13
HOMO energy (Hartree): -0.2421
LUMO energy (Hartree): 0.0619
HOMO-LUMO gap (Hartree): 0.304
Electronic spatial extent r2 (Bohr^2): 856.4825
Zero-point vibrational energy (Hartree): 0.153124
Internal energy at 0 K (Hartree): -384.905386
Internal energy at 298.15 K (Hartree): -384.897651
Enthalpy at 298.15 K (Hartree): -384.896706
Free energy at 298.15 K (Hartree): -384.937311
Heat capacity at 298.15 K (cal/mol K): 29.717
Atomization energy at 0 K (kcal/mol): -1689.7976507941
Atomization energy at 298.15 K (kcal/mol): -1700.941583125
Atomization enthalpy at 298.15 K (kcal/mol): -1711.017495138
Atomization free energy at 298.15 K (kcal/mol): -1569.4470721751