Molecule SMILES: CC1OC2CC1(O)C2=O
Rotational constants A, B, C (GHz): 2.528, 1.71947, 1.33948
Dipole moment mu (Debye): 1.8338
Isotropic polarizability alpha (Bohr^3): 68.19
HOMO energy (Hartree): -0.2302
LUMO energy (Hartree): -0.0255
HOMO-LUMO gap (Hartree): 0.2047
Electronic spatial extent r2 (Bohr^2): 992.5826
Zero-point vibrational energy (Hartree): 0.134704
Internal energy at 0 K (Hartree): -458.948531
Internal energy at 298.15 K (Hartree): -458.940287
Enthalpy at 298.15 K (Hartree): -458.939343
Free energy at 298.15 K (Hartree): -458.98099
Heat capacity at 298.15 K (cal/mol K): 31.494
Atomization energy at 0 K (kcal/mol): -1676.6902428021
Atomization energy at 298.15 K (kcal/mol): -1686.626220308
Atomization enthalpy at 298.15 K (kcal/mol): -1696.109136316
Atomization free energy at 298.15 K (kcal/mol): -1560.6625736841