Molecule SMILES: CC1OC23CC12COC3
Rotational constants A, B, C (GHz): 3.4405, 1.44544, 1.3202
Dipole moment mu (Debye): 1.3891
Isotropic polarizability alpha (Bohr^3): 74.11
HOMO energy (Hartree): -0.2334
LUMO energy (Hartree): 0.0569
HOMO-LUMO gap (Hartree): 0.2902
Electronic spatial extent r2 (Bohr^2): 1036.3319
Zero-point vibrational energy (Hartree): 0.160105
Internal energy at 0 K (Hartree): -422.974378
Internal energy at 298.15 K (Hartree): -422.966786
Enthalpy at 298.15 K (Hartree): -422.965842
Free energy at 298.15 K (Hartree): -423.006013
Heat capacity at 298.15 K (cal/mol K): 30.367
Atomization energy at 0 K (kcal/mol): -1829.2427007741
Atomization energy at 298.15 K (kcal/mol): -1841.3655471451
Atomization enthalpy at 298.15 K (kcal/mol): -1852.034455163
Atomization free energy at 298.15 K (kcal/mol): -1699.58302614