Molecule SMILES: CC12COCC(O1)C2O
Rotational constants A, B, C (GHz): 2.48364, 1.75406, 1.35351
Dipole moment mu (Debye): 0.4875
Isotropic polarizability alpha (Bohr^3): 70.44
HOMO energy (Hartree): -0.2418
LUMO energy (Hartree): 0.0763
HOMO-LUMO gap (Hartree): 0.3181
Electronic spatial extent r2 (Bohr^2): 1009.8816
Zero-point vibrational energy (Hartree): 0.159525
Internal energy at 0 K (Hartree): -460.143035
Internal energy at 298.15 K (Hartree): -460.134941
Enthalpy at 298.15 K (Hartree): -460.133997
Free energy at 298.15 K (Hartree): -460.17514
Heat capacity at 298.15 K (cal/mol K): 31.935
Atomization energy at 0 K (kcal/mol): -1798.4006334241
Atomization energy at 298.15 K (kcal/mol): -1810.2078427681
Atomization enthalpy at 298.15 K (kcal/mol): -1820.8767507861
Atomization free energy at 298.15 K (kcal/mol): -1668.779864348