Molecule SMILES: OC1C2CC(O)C(=O)C12
Rotational constants A, B, C (GHz): 2.20377, 1.71102, 1.52764
Dipole moment mu (Debye): 2.4101
Isotropic polarizability alpha (Bohr^3): 68.29
HOMO energy (Hartree): -0.2428
LUMO energy (Hartree): -0.0327
HOMO-LUMO gap (Hartree): 0.2101
Electronic spatial extent r2 (Bohr^2): 965.9895
Zero-point vibrational energy (Hartree): 0.136889
Internal energy at 0 K (Hartree): -458.970739
Internal energy at 298.15 K (Hartree): -458.963058
Enthalpy at 298.15 K (Hartree): -458.962113
Free energy at 298.15 K (Hartree): -459.002786
Heat capacity at 298.15 K (cal/mol K): 30.313
Atomization energy at 0 K (kcal/mol): -1690.6259626741
Atomization energy at 298.15 K (kcal/mol): -1700.9152277471
Atomization enthalpy at 298.15 K (kcal/mol): -1710.397516246
Atomization free energy at 298.15 K (kcal/mol): -1574.3397598481