Molecule SMILES: OC12CC3OC(=O)C1C23
Rotational constants A, B, C (GHz): 3.23629, 1.58705, 1.30039
Dipole moment mu (Debye): 3.712
Isotropic polarizability alpha (Bohr^3): 64.45
HOMO energy (Hartree): -0.2596
LUMO energy (Hartree): 0.0062
HOMO-LUMO gap (Hartree): 0.2658
Electronic spatial extent r2 (Bohr^2): 951.5091
Zero-point vibrational energy (Hartree): 0.11357
Internal energy at 0 K (Hartree): -457.769725
Internal energy at 298.15 K (Hartree): -457.762966
Enthalpy at 298.15 K (Hartree): -457.762022
Free energy at 298.15 K (Hartree): -457.800712
Heat capacity at 298.15 K (cal/mol K): 27.138
Atomization energy at 0 K (kcal/mol): -1564.8304884621
Atomization energy at 298.15 K (kcal/mol): -1573.921211345
Atomization enthalpy at 298.15 K (kcal/mol): -1582.218135343
Atomization free energy at 298.15 K (kcal/mol): -1461.250087868