Molecule SMILES: CCC1OC2C(O)C12O
Rotational constants A, B, C (GHz): 2.33391, 1.33672, 1.14431
Dipole moment mu (Debye): 1.1103
Isotropic polarizability alpha (Bohr^3): 71.06
HOMO energy (Hartree): -0.23
LUMO energy (Hartree): 0.061
HOMO-LUMO gap (Hartree): 0.291
Electronic spatial extent r2 (Bohr^2): 1181.4598
Zero-point vibrational energy (Hartree): 0.157235
Internal energy at 0 K (Hartree): -460.108957
Internal energy at 298.15 K (Hartree): -460.099752
Enthalpy at 298.15 K (Hartree): -460.098808
Free energy at 298.15 K (Hartree): -460.142641
Heat capacity at 298.15 K (cal/mol K): 34.788
Atomization energy at 0 K (kcal/mol): -1777.0163817221
Atomization energy at 298.15 K (kcal/mol): -1788.1264285671
Atomization enthalpy at 298.15 K (kcal/mol): -1798.795336585
Atomization free energy at 298.15 K (kcal/mol): -1648.3864493571