Molecule SMILES: OC12COCC11CC2O1
Rotational constants A, B, C (GHz): 2.62632, 1.96884, 1.59099
Dipole moment mu (Debye): 1.3596
Isotropic polarizability alpha (Bohr^3): 67.68
HOMO energy (Hartree): -0.2356
LUMO energy (Hartree): 0.0647
HOMO-LUMO gap (Hartree): 0.3003
Electronic spatial extent r2 (Bohr^2): 890.423
Zero-point vibrational energy (Hartree): 0.136183
Internal energy at 0 K (Hartree): -458.867328
Internal energy at 298.15 K (Hartree): -458.860199
Enthalpy at 298.15 K (Hartree): -458.859255
Free energy at 298.15 K (Hartree): -458.898537
Heat capacity at 298.15 K (cal/mol K): 28.948
Atomization energy at 0 K (kcal/mol): -1625.7346294751
Atomization energy at 298.15 K (kcal/mol): -1636.3702795161
Atomization enthalpy at 298.15 K (kcal/mol): -1645.853195524
Atomization free energy at 298.15 K (kcal/mol): -1508.922574107