Molecule SMILES: CC12COC(O1)C1CC21
Rotational constants A, B, C (GHz): 2.39696, 2.22303, 1.54619
Dipole moment mu (Debye): 1.858
Isotropic polarizability alpha (Bohr^3): 73.03
HOMO energy (Hartree): -0.2478
LUMO energy (Hartree): 0.0843
HOMO-LUMO gap (Hartree): 0.3321
Electronic spatial extent r2 (Bohr^2): 924.7799
Zero-point vibrational energy (Hartree): 0.161347
Internal energy at 0 K (Hartree): -423.024541
Internal energy at 298.15 K (Hartree): -423.017538
Enthalpy at 298.15 K (Hartree): -423.016594
Free energy at 298.15 K (Hartree): -423.055416
Heat capacity at 298.15 K (cal/mol K): 29.32
Atomization energy at 0 K (kcal/mol): -1860.7204347411
Atomization energy at 298.15 K (kcal/mol): -1873.212883913
Atomization enthalpy at 298.15 K (kcal/mol): -1883.881791931
Atomization free energy at 298.15 K (kcal/mol): -1730.583853267