Molecule SMILES: CC1C(O)C1C(=O)C=O
Rotational constants A, B, C (GHz): 2.72986, 1.10757, 1.0702
Dipole moment mu (Debye): 1.6604
Isotropic polarizability alpha (Bohr^3): 72.38
HOMO energy (Hartree): -0.252
LUMO energy (Hartree): -0.0987
HOMO-LUMO gap (Hartree): 0.1533
Electronic spatial extent r2 (Bohr^2): 1214.9603
Zero-point vibrational energy (Hartree): 0.133245
Internal energy at 0 K (Hartree): -458.969322
Internal energy at 298.15 K (Hartree): -458.960171
Enthalpy at 298.15 K (Hartree): -458.959227
Free energy at 298.15 K (Hartree): -459.003508
Heat capacity at 298.15 K (cal/mol K): 33.13
Atomization energy at 0 K (kcal/mol): -1689.7367824211
Atomization energy at 298.15 K (kcal/mol): -1699.103609264
Atomization enthalpy at 298.15 K (kcal/mol): -1708.586525272
Atomization free energy at 298.15 K (kcal/mol): -1574.7928213461