Molecule SMILES: OC1C2CC(=O)C1O2
Rotational constants A, B, C (GHz): 3.05538, 2.29421, 1.88538
Dipole moment mu (Debye): 3.0731
Isotropic polarizability alpha (Bohr^3): 56.7
HOMO energy (Hartree): -0.2311
LUMO energy (Hartree): -0.0197
HOMO-LUMO gap (Hartree): 0.2113
Electronic spatial extent r2 (Bohr^2): 743.8815
Zero-point vibrational energy (Hartree): 0.107326
Internal energy at 0 K (Hartree): -419.659993
Internal energy at 298.15 K (Hartree): -419.653477
Enthalpy at 298.15 K (Hartree): -419.652533
Free energy at 298.15 K (Hartree): -419.690568
Heat capacity at 298.15 K (cal/mol K): 25.116
Atomization energy at 0 K (kcal/mol): -1399.8207218221
Atomization energy at 298.15 K (kcal/mol): -1408.1747491391
Atomization enthalpy at 298.15 K (kcal/mol): -1415.879304641
Atomization free energy at 298.15 K (kcal/mol): -1305.1089059251