Molecule SMILES: CC1CC2C(O)C2C1=O
Rotational constants A, B, C (GHz): 2.21761, 1.63746, 1.42058
Dipole moment mu (Debye): 4.2632
Isotropic polarizability alpha (Bohr^3): 74.73
HOMO energy (Hartree): -0.2331
LUMO energy (Hartree): -0.0088
HOMO-LUMO gap (Hartree): 0.2243
Electronic spatial extent r2 (Bohr^2): 1038.3478
Zero-point vibrational energy (Hartree): 0.159523
Internal energy at 0 K (Hartree): -423.043718
Internal energy at 298.15 K (Hartree): -423.03528
Enthalpy at 298.15 K (Hartree): -423.034336
Free energy at 298.15 K (Hartree): -423.076667
Heat capacity at 298.15 K (cal/mol K): 32.523
Atomization energy at 0 K (kcal/mol): -1872.7541748341
Atomization energy at 298.15 K (kcal/mol): -1884.3461485911
Atomization enthalpy at 298.15 K (kcal/mol): -1895.015056609
Atomization free energy at 298.15 K (kcal/mol): -1743.919047026