Molecule SMILES: CC1C2COCC(=O)C12
Rotational constants A, B, C (GHz): 2.04866, 1.80995, 1.26796
Dipole moment mu (Debye): 3.2138
Isotropic polarizability alpha (Bohr^3): 75.18
HOMO energy (Hartree): -0.2296
LUMO energy (Hartree): -0.0211
HOMO-LUMO gap (Hartree): 0.2085
Electronic spatial extent r2 (Bohr^2): 1066.2362
Zero-point vibrational energy (Hartree): 0.16011
Internal energy at 0 K (Hartree): -423.030901
Internal energy at 298.15 K (Hartree): -423.022733
Enthalpy at 298.15 K (Hartree): -423.021789
Free energy at 298.15 K (Hartree): -423.06368
Heat capacity at 298.15 K (cal/mol K): 31.363
Atomization energy at 0 K (kcal/mol): -1864.711391981
Atomization energy at 298.15 K (kcal/mol): -1876.4727931681
Atomization enthalpy at 298.15 K (kcal/mol): -1887.1417011861
Atomization free energy at 298.15 K (kcal/mol): -1735.769587643