Molecule SMILES: CC12COC(CO1)C2=O
Rotational constants A, B, C (GHz): 2.24795, 1.90615, 1.66862
Dipole moment mu (Debye): 1.3528
Isotropic polarizability alpha (Bohr^3): 67.49
HOMO energy (Hartree): -0.2307
LUMO energy (Hartree): -0.0327
HOMO-LUMO gap (Hartree): 0.198
Electronic spatial extent r2 (Bohr^2): 922.8091
Zero-point vibrational energy (Hartree): 0.135989
Internal energy at 0 K (Hartree): -458.967761
Internal energy at 298.15 K (Hartree): -458.960018
Enthalpy at 298.15 K (Hartree): -458.959074
Free energy at 298.15 K (Hartree): -458.999799
Heat capacity at 298.15 K (cal/mol K): 29.566
Atomization energy at 0 K (kcal/mol): -1688.7572408721
Atomization energy at 298.15 K (kcal/mol): -1699.0076003871
Atomization enthalpy at 298.15 K (kcal/mol): -1708.490516395
Atomization free energy at 298.15 K (kcal/mol): -1572.465390465