Molecule SMILES: OC1C2CC(=O)CC1O2
Rotational constants A, B, C (GHz): 2.52003, 1.64651, 1.51949
Dipole moment mu (Debye): 3.5252
Isotropic polarizability alpha (Bohr^3): 67.06
HOMO energy (Hartree): -0.2362
LUMO energy (Hartree): -0.01
HOMO-LUMO gap (Hartree): 0.2263
Electronic spatial extent r2 (Bohr^2): 951.065
Zero-point vibrational energy (Hartree): 0.136321
Internal energy at 0 K (Hartree): -458.970219
Internal energy at 298.15 K (Hartree): -458.962627
Enthalpy at 298.15 K (Hartree): -458.961683
Free energy at 298.15 K (Hartree): -459.002385
Heat capacity at 298.15 K (cal/mol K): 29.579
Atomization energy at 0 K (kcal/mol): -1690.2996579941
Atomization energy at 298.15 K (kcal/mol): -1700.644771368
Atomization enthalpy at 298.15 K (kcal/mol): -1710.127687376
Atomization free energy at 298.15 K (kcal/mol): -1574.0881287391