Molecule SMILES: CC1C2C(O)C1(O)C2=O
Rotational constants A, B, C (GHz): 2.28337, 1.44567, 1.41749
Dipole moment mu (Debye): 4.142
Isotropic polarizability alpha (Bohr^3): 69.14
HOMO energy (Hartree): -0.2346
LUMO energy (Hartree): 0.0012
HOMO-LUMO gap (Hartree): 0.2358
Electronic spatial extent r2 (Bohr^2): 1041.5414
Zero-point vibrational energy (Hartree): 0.133723
Internal energy at 0 K (Hartree): -458.915084
Internal energy at 298.15 K (Hartree): -458.906179
Enthalpy at 298.15 K (Hartree): -458.905234
Free energy at 298.15 K (Hartree): -458.948082
Heat capacity at 298.15 K (cal/mol K): 33.54
Atomization energy at 0 K (kcal/mol): -1655.7019492791
Atomization energy at 298.15 K (kcal/mol): -1665.223143336
Atomization enthalpy at 298.15 K (kcal/mol): -1674.7054318351
Atomization free energy at 298.15 K (kcal/mol): -1540.012507512