Molecule SMILES: CC12CC1(CC=O)CO2
Rotational constants A, B, C (GHz): 3.45315, 0.97475, 0.89143
Dipole moment mu (Debye): 2.3889
Isotropic polarizability alpha (Bohr^3): 77.2
HOMO energy (Hartree): -0.2322
LUMO energy (Hartree): -0.0263
HOMO-LUMO gap (Hartree): 0.2059
Electronic spatial extent r2 (Bohr^2): 1349.8869
Zero-point vibrational energy (Hartree): 0.156571
Internal energy at 0 K (Hartree): -422.997522
Internal energy at 298.15 K (Hartree): -422.988344
Enthalpy at 298.15 K (Hartree): -422.9874
Free energy at 298.15 K (Hartree): -423.032306
Heat capacity at 298.15 K (cal/mol K): 33.403
Atomization energy at 0 K (kcal/mol): -1843.7657690701
Atomization energy at 298.15 K (kcal/mol): -1854.8933861671
Atomization enthalpy at 298.15 K (kcal/mol): -1865.562294185
Atomization free energy at 298.15 K (kcal/mol): -1716.0821202771