Molecule SMILES: C1CC12C=CCO2
Rotational constants A, B, C (GHz): 5.89784, 2.42902, 2.02185
Dipole moment mu (Debye): 1.3594
Isotropic polarizability alpha (Bohr^3): 64.2
HOMO energy (Hartree): -0.2095
LUMO energy (Hartree): 0.0172
HOMO-LUMO gap (Hartree): 0.2267
Electronic spatial extent r2 (Bohr^2): 671.8716
Zero-point vibrational energy (Hartree): 0.125467
Internal energy at 0 K (Hartree): -308.503515
Internal energy at 298.15 K (Hartree): -308.497387
Enthalpy at 298.15 K (Hartree): -308.496443
Free energy at 298.15 K (Hartree): -308.533442
Heat capacity at 298.15 K (cal/mol K): 23.577
Atomization energy at 0 K (kcal/mol): -1478.48650508
Atomization energy at 298.15 K (kcal/mol): -1487.973186142
Atomization enthalpy at 298.15 K (kcal/mol): -1496.271365158
Atomization free energy at 298.15 K (kcal/mol): -1379.636267328