Molecule SMILES: OC12CC1(O)C(=O)C2
Rotational constants A, B, C (GHz): 3.05699, 2.05183, 1.5403
Dipole moment mu (Debye): 3.8334
Isotropic polarizability alpha (Bohr^3): 59.47
HOMO energy (Hartree): -0.2344
LUMO energy (Hartree): -0.0106
HOMO-LUMO gap (Hartree): 0.2237
Electronic spatial extent r2 (Bohr^2): 825.7838
Zero-point vibrational energy (Hartree): 0.104709
Internal energy at 0 K (Hartree): -419.650666
Internal energy at 298.15 K (Hartree): -419.642917
Enthalpy at 298.15 K (Hartree): -419.641973
Free energy at 298.15 K (Hartree): -419.682505
Heat capacity at 298.15 K (cal/mol K): 28.679
Atomization energy at 0 K (kcal/mol): -1393.9679453791
Atomization energy at 298.15 K (kcal/mol): -1401.548254099
Atomization enthalpy at 298.15 K (kcal/mol): -1409.252809601
Atomization free energy at 298.15 K (kcal/mol): -1300.049300858