Molecule SMILES: O=CC12CC(CC1=O)O2
Rotational constants A, B, C (GHz): 2.64467, 1.69991, 1.2703
Dipole moment mu (Debye): 3.9219
Isotropic polarizability alpha (Bohr^3): 65.94
HOMO energy (Hartree): -0.2445
LUMO energy (Hartree): -0.044
HOMO-LUMO gap (Hartree): 0.2005
Electronic spatial extent r2 (Bohr^2): 978.976
Zero-point vibrational energy (Hartree): 0.111427
Internal energy at 0 K (Hartree): -457.75619
Internal energy at 298.15 K (Hartree): -457.748656
Enthalpy at 298.15 K (Hartree): -457.747712
Free energy at 298.15 K (Hartree): -457.78879
Heat capacity at 298.15 K (cal/mol K): 27.988
Atomization energy at 0 K (kcal/mol): -1556.3371541471
Atomization energy at 298.15 K (kcal/mol): -1564.941557555
Atomization enthalpy at 298.15 K (kcal/mol): -1573.238481553
Atomization free energy at 298.15 K (kcal/mol): -1453.76892557