Molecule SMILES: CC12CCC=CC1O2
Rotational constants A, B, C (GHz): 3.64896, 2.02176, 1.57415
Dipole moment mu (Debye): 1.7362
Isotropic polarizability alpha (Bohr^3): 72.42
HOMO energy (Hartree): -0.2357
LUMO energy (Hartree): 0.0037
HOMO-LUMO gap (Hartree): 0.2394
Electronic spatial extent r2 (Bohr^2): 867.0639
Zero-point vibrational energy (Hartree): 0.154728
Internal energy at 0 K (Hartree): -347.811238
Internal energy at 298.15 K (Hartree): -347.804042
Enthalpy at 298.15 K (Hartree): -347.803098
Free energy at 298.15 K (Hartree): -347.842132
Heat capacity at 298.15 K (cal/mol K): 28.533
Atomization energy at 0 K (kcal/mol): -1767.3947862251
Atomization energy at 298.15 K (kcal/mol): -1778.877573416
Atomization enthalpy at 298.15 K (kcal/mol): -1788.954112938
Atomization free energy at 298.15 K (kcal/mol): -1646.6532694991