Molecule SMILES: CC12COC1CC1CC21
Rotational constants A, B, C (GHz): 2.35212, 1.79407, 1.56035
Dipole moment mu (Debye): 1.7916
Isotropic polarizability alpha (Bohr^3): 80.52
HOMO energy (Hartree): -0.2431
LUMO energy (Hartree): 0.0818
HOMO-LUMO gap (Hartree): 0.3248
Electronic spatial extent r2 (Bohr^2): 1002.4183
Zero-point vibrational energy (Hartree): 0.184466
Internal energy at 0 K (Hartree): -387.077035
Internal energy at 298.15 K (Hartree): -387.069378
Enthalpy at 298.15 K (Hartree): -387.068434
Free energy at 298.15 K (Hartree): -387.108599
Heat capacity at 298.15 K (cal/mol K): 31.493
Atomization energy at 0 K (kcal/mol): -2029.9941250361
Atomization energy at 298.15 K (kcal/mol): -2043.853916319
Atomization enthalpy at 298.15 K (kcal/mol): -2055.708816347
Atomization free energy at 298.15 K (kcal/mol): -1887.174959163