Molecule SMILES: CC1C=CC2(O)CC12O
Rotational constants A, B, C (GHz): 2.55571, 1.63998, 1.24856
Dipole moment mu (Debye): 1.895
Isotropic polarizability alpha (Bohr^3): 75.98
HOMO energy (Hartree): -0.2291
LUMO energy (Hartree): 0.0123
HOMO-LUMO gap (Hartree): 0.2415
Electronic spatial extent r2 (Bohr^2): 1061.2486
Zero-point vibrational energy (Hartree): 0.157781
Internal energy at 0 K (Hartree): -423.01473
Internal energy at 298.15 K (Hartree): -423.005932
Enthalpy at 298.15 K (Hartree): -423.004988
Free energy at 298.15 K (Hartree): -423.047329
Heat capacity at 298.15 K (cal/mol K): 34.732
Atomization energy at 0 K (kcal/mol): -1854.5639439421
Atomization energy at 298.15 K (kcal/mol): -1865.930014459
Atomization enthalpy at 298.15 K (kcal/mol): -1876.5989224771
Atomization free energy at 298.15 K (kcal/mol): -1725.509187984