Molecule SMILES: OC1CC2CC(=O)C12O
Rotational constants A, B, C (GHz): 2.226, 1.61636, 1.4824
Dipole moment mu (Debye): 3.2386
Isotropic polarizability alpha (Bohr^3): 68.91
HOMO energy (Hartree): -0.2457
LUMO energy (Hartree): -0.0237
HOMO-LUMO gap (Hartree): 0.2219
Electronic spatial extent r2 (Bohr^2): 996.2453
Zero-point vibrational energy (Hartree): 0.134199
Internal energy at 0 K (Hartree): -458.945797
Internal energy at 298.15 K (Hartree): -458.937233
Enthalpy at 298.15 K (Hartree): -458.936289
Free energy at 298.15 K (Hartree): -458.979119
Heat capacity at 298.15 K (cal/mol K): 32.234
Atomization energy at 0 K (kcal/mol): -1674.9746331961
Atomization energy at 298.15 K (kcal/mol): -1684.709807822
Atomization enthalpy at 298.15 K (kcal/mol): -1694.19272383
Atomization free energy at 298.15 K (kcal/mol): -1559.4885043451