Molecule SMILES: CC12COC3COC1C23
Rotational constants A, B, C (GHz): 2.87585, 1.81638, 1.45153
Dipole moment mu (Debye): 1.7833
Isotropic polarizability alpha (Bohr^3): 73.72
HOMO energy (Hartree): -0.2329
LUMO energy (Hartree): 0.0905
HOMO-LUMO gap (Hartree): 0.3234
Electronic spatial extent r2 (Bohr^2): 962.5157
Zero-point vibrational energy (Hartree): 0.161221
Internal energy at 0 K (Hartree): -423.019311
Internal energy at 298.15 K (Hartree): -423.012034
Enthalpy at 298.15 K (Hartree): -423.01109
Free energy at 298.15 K (Hartree): -423.0507
Heat capacity at 298.15 K (cal/mol K): 29.225
Atomization energy at 0 K (kcal/mol): -1857.4385626711
Atomization energy at 298.15 K (kcal/mol): -1869.7590743771
Atomization enthalpy at 298.15 K (kcal/mol): -1880.4279823951
Atomization free energy at 298.15 K (kcal/mol): -1727.624520823