Molecule SMILES: OC12COC3CC1C23O
Rotational constants A, B, C (GHz): 2.35531, 1.89578, 1.60241
Dipole moment mu (Debye): 2.8385
Isotropic polarizability alpha (Bohr^3): 66.86
HOMO energy (Hartree): -0.2332
LUMO energy (Hartree): 0.049
HOMO-LUMO gap (Hartree): 0.2821
Electronic spatial extent r2 (Bohr^2): 916.8311
Zero-point vibrational energy (Hartree): 0.135968
Internal energy at 0 K (Hartree): -458.915088
Internal energy at 298.15 K (Hartree): -458.907474
Enthalpy at 298.15 K (Hartree): -458.90653
Free energy at 298.15 K (Hartree): -458.946564
Heat capacity at 298.15 K (cal/mol K): 30.471
Atomization energy at 0 K (kcal/mol): -1655.7044593151
Atomization energy at 298.15 K (kcal/mol): -1666.035767491
Atomization enthalpy at 298.15 K (kcal/mol): -1675.518683499
Atomization free energy at 298.15 K (kcal/mol): -1539.05994885