Molecule SMILES: OC12CCC1(O)C=CC2
Rotational constants A, B, C (GHz): 2.08199, 1.90597, 1.63401
Dipole moment mu (Debye): 2.7303
Isotropic polarizability alpha (Bohr^3): 75.1
HOMO energy (Hartree): -0.2424
LUMO energy (Hartree): 0.0187
HOMO-LUMO gap (Hartree): 0.2611
Electronic spatial extent r2 (Bohr^2): 966.0772
Zero-point vibrational energy (Hartree): 0.158849
Internal energy at 0 K (Hartree): -423.026085
Internal energy at 298.15 K (Hartree): -423.017758
Enthalpy at 298.15 K (Hartree): -423.016814
Free energy at 298.15 K (Hartree): -423.058363
Heat capacity at 298.15 K (cal/mol K): 33.226
Atomization energy at 0 K (kcal/mol): -1861.6893086371
Atomization energy at 298.15 K (kcal/mol): -1873.3509358931
Atomization enthalpy at 298.15 K (kcal/mol): -1884.019843911
Atomization free energy at 298.15 K (kcal/mol): -1732.4331222901