Molecule SMILES: CC1C=CCC1(O)C=O
Rotational constants A, B, C (GHz): 2.08995, 1.57581, 1.32044
Dipole moment mu (Debye): 2.728
Isotropic polarizability alpha (Bohr^3): 76.37
HOMO energy (Hartree): -0.247
LUMO energy (Hartree): -0.0298
HOMO-LUMO gap (Hartree): 0.2172
Electronic spatial extent r2 (Bohr^2): 1086.3724
Zero-point vibrational energy (Hartree): 0.157272
Internal energy at 0 K (Hartree): -423.047064
Internal energy at 298.15 K (Hartree): -423.037896
Enthalpy at 298.15 K (Hartree): -423.036951
Free energy at 298.15 K (Hartree): -423.081148
Heat capacity at 298.15 K (cal/mol K): 34.264
Atomization energy at 0 K (kcal/mol): -1874.853819948
Atomization energy at 298.15 K (kcal/mol): -1885.9877121351
Atomization enthalpy at 298.15 K (kcal/mol): -1896.655992644
Atomization free energy at 298.15 K (kcal/mol): -1746.7309148551