Molecule SMILES: OC1CC2(O)C3OC2C13
Rotational constants A, B, C (GHz): 3.04855, 1.62216, 1.27852
Dipole moment mu (Debye): 2.1392
Isotropic polarizability alpha (Bohr^3): 66.97
HOMO energy (Hartree): -0.2407
LUMO energy (Hartree): 0.0641
HOMO-LUMO gap (Hartree): 0.3048
Electronic spatial extent r2 (Bohr^2): 982.4208
Zero-point vibrational energy (Hartree): 0.136264
Internal energy at 0 K (Hartree): -458.897616
Internal energy at 298.15 K (Hartree): -458.890399
Enthalpy at 298.15 K (Hartree): -458.889455
Free energy at 298.15 K (Hartree): -458.928996
Heat capacity at 298.15 K (cal/mol K): 29.5
Atomization energy at 0 K (kcal/mol): -1644.7406220671
Atomization energy at 298.15 K (kcal/mol): -1655.321051316
Atomization enthalpy at 298.15 K (kcal/mol): -1664.803967324
Atomization free energy at 298.15 K (kcal/mol): -1528.035870738