Molecule SMILES: CC1(O)COC2CC12
Rotational constants A, B, C (GHz): 3.23182, 2.00409, 1.75679
Dipole moment mu (Debye): 1.9428
Isotropic polarizability alpha (Bohr^3): 66.31
HOMO energy (Hartree): -0.228
LUMO energy (Hartree): 0.0668
HOMO-LUMO gap (Hartree): 0.2948
Electronic spatial extent r2 (Bohr^2): 838.9731
Zero-point vibrational energy (Hartree): 0.153538
Internal energy at 0 K (Hartree): -384.925007
Internal energy at 298.15 K (Hartree): -384.917448
Enthalpy at 298.15 K (Hartree): -384.916503
Free energy at 298.15 K (Hartree): -384.956199
Heat capacity at 298.15 K (cal/mol K): 29.944
Atomization energy at 0 K (kcal/mol): -1702.110004883
Atomization energy at 298.15 K (kcal/mol): -1713.364378798
Atomization enthalpy at 298.15 K (kcal/mol): -1723.440290811
Atomization free energy at 298.15 K (kcal/mol): -1581.299462167