Molecule SMILES: CC12COC(=O)CC1O2
Rotational constants A, B, C (GHz): 3.27014, 1.34005, 1.11999
Dipole moment mu (Debye): 3.1437
Isotropic polarizability alpha (Bohr^3): 67.63
HOMO energy (Hartree): -0.2634
LUMO energy (Hartree): 0.0079
HOMO-LUMO gap (Hartree): 0.2713
Electronic spatial extent r2 (Bohr^2): 1096.8349
Zero-point vibrational energy (Hartree): 0.13569
Internal energy at 0 K (Hartree): -458.988687
Internal energy at 298.15 K (Hartree): -458.980758
Enthalpy at 298.15 K (Hartree): -458.979814
Free energy at 298.15 K (Hartree): -459.021229
Heat capacity at 298.15 K (cal/mol K): 30.174
Atomization energy at 0 K (kcal/mol): -1701.8884942061
Atomization energy at 298.15 K (kcal/mol): -1712.022137047
Atomization enthalpy at 298.15 K (kcal/mol): -1721.505053055
Atomization free energy at 298.15 K (kcal/mol): -1585.912908335