Molecule SMILES: CC12CC1CC(O2)C=O
Rotational constants A, B, C (GHz): 2.64683, 1.59552, 1.23001
Dipole moment mu (Debye): 2.7429
Isotropic polarizability alpha (Bohr^3): 75.41
HOMO energy (Hartree): -0.2338
LUMO energy (Hartree): -0.0244
HOMO-LUMO gap (Hartree): 0.2094
Electronic spatial extent r2 (Bohr^2): 1068.1742
Zero-point vibrational energy (Hartree): 0.158089
Internal energy at 0 K (Hartree): -423.027861
Internal energy at 298.15 K (Hartree): -423.019415
Enthalpy at 298.15 K (Hartree): -423.01847
Free energy at 298.15 K (Hartree): -423.060899
Heat capacity at 298.15 K (cal/mol K): 32.131
Atomization energy at 0 K (kcal/mol): -1862.803764621
Atomization energy at 298.15 K (kcal/mol): -1874.3907183061
Atomization enthalpy at 298.15 K (kcal/mol): -1885.058998815
Atomization free energy at 298.15 K (kcal/mol): -1734.0244851141