Molecule SMILES: CCC12CC=CC1O2
Rotational constants A, B, C (GHz): 4.47341, 1.62645, 1.389
Dipole moment mu (Debye): 1.7662
Isotropic polarizability alpha (Bohr^3): 71.69
HOMO energy (Hartree): -0.2418
LUMO energy (Hartree): 0.0045
HOMO-LUMO gap (Hartree): 0.2464
Electronic spatial extent r2 (Bohr^2): 945.3098
Zero-point vibrational energy (Hartree): 0.153846
Internal energy at 0 K (Hartree): -347.801189
Internal energy at 298.15 K (Hartree): -347.793713
Enthalpy at 298.15 K (Hartree): -347.792769
Free energy at 298.15 K (Hartree): -347.832854
Heat capacity at 298.15 K (cal/mol K): 28.836
Atomization energy at 0 K (kcal/mol): -1761.0889482841
Atomization energy at 298.15 K (kcal/mol): -1772.3960329551
Atomization enthalpy at 298.15 K (kcal/mol): -1782.472572477
Atomization free energy at 298.15 K (kcal/mol): -1640.8312409971