Molecule SMILES: CC12COC(=O)C1CO2
Rotational constants A, B, C (GHz): 2.86278, 1.56947, 1.28147
Dipole moment mu (Debye): 3.7763
Isotropic polarizability alpha (Bohr^3): 67.37
HOMO energy (Hartree): -0.2661
LUMO energy (Hartree): 0.0024
HOMO-LUMO gap (Hartree): 0.2685
Electronic spatial extent r2 (Bohr^2): 1015.0339
Zero-point vibrational energy (Hartree): 0.13638
Internal energy at 0 K (Hartree): -458.993554
Internal energy at 298.15 K (Hartree): -458.985783
Enthalpy at 298.15 K (Hartree): -458.984839
Free energy at 298.15 K (Hartree): -459.025977
Heat capacity at 298.15 K (cal/mol K): 29.274
Atomization energy at 0 K (kcal/mol): -1704.9425805091
Atomization energy at 298.15 K (kcal/mol): -1715.175369772
Atomization enthalpy at 298.15 K (kcal/mol): -1724.65828578
Atomization free energy at 298.15 K (kcal/mol): -1588.8923210671