Molecule SMILES: CC12COC(OC1)C2O
Rotational constants A, B, C (GHz): 2.17415, 1.98787, 1.56268
Dipole moment mu (Debye): 1.7261
Isotropic polarizability alpha (Bohr^3): 69.04
HOMO energy (Hartree): -0.2498
LUMO energy (Hartree): 0.073
HOMO-LUMO gap (Hartree): 0.3227
Electronic spatial extent r2 (Bohr^2): 954.5455
Zero-point vibrational energy (Hartree): 0.160818
Internal energy at 0 K (Hartree): -460.168846
Internal energy at 298.15 K (Hartree): -460.161119
Enthalpy at 298.15 K (Hartree): -460.160175
Free energy at 298.15 K (Hartree): -460.200481
Heat capacity at 298.15 K (cal/mol K): 31.053
Atomization energy at 0 K (kcal/mol): -1814.5972682231
Atomization energy at 298.15 K (kcal/mol): -1826.6347733701
Atomization enthalpy at 298.15 K (kcal/mol): -1837.303681388
Atomization free energy at 298.15 K (kcal/mol): -1684.681569917