Molecule SMILES: CC1C2CC(CC1=O)O2
Rotational constants A, B, C (GHz): 2.53389, 1.7524, 1.27548
Dipole moment mu (Debye): 2.1278
Isotropic polarizability alpha (Bohr^3): 74
HOMO energy (Hartree): -0.2415
LUMO energy (Hartree): -0.0193
HOMO-LUMO gap (Hartree): 0.2222
Electronic spatial extent r2 (Bohr^2): 1030.7955
Zero-point vibrational energy (Hartree): 0.160149
Internal energy at 0 K (Hartree): -423.043794
Internal energy at 298.15 K (Hartree): -423.035996
Enthalpy at 298.15 K (Hartree): -423.035052
Free energy at 298.15 K (Hartree): -423.076146
Heat capacity at 298.15 K (cal/mol K): 30.628
Atomization energy at 0 K (kcal/mol): -1872.8018655181
Atomization energy at 298.15 K (kcal/mol): -1884.7954450351
Atomization enthalpy at 298.15 K (kcal/mol): -1895.464353053
Atomization free energy at 298.15 K (kcal/mol): -1743.5921148371