Molecule SMILES: CC1C(=O)C2CC1(C)O2
Rotational constants A, B, C (GHz): 2.47986, 1.73976, 1.26714
Dipole moment mu (Debye): 3.0568
Isotropic polarizability alpha (Bohr^3): 74.77
HOMO energy (Hartree): -0.2279
LUMO energy (Hartree): -0.0164
HOMO-LUMO gap (Hartree): 0.2115
Electronic spatial extent r2 (Bohr^2): 1046.2385
Zero-point vibrational energy (Hartree): 0.15832
Internal energy at 0 K (Hartree): -423.032261
Internal energy at 298.15 K (Hartree): -423.02384
Enthalpy at 298.15 K (Hartree): -423.022896
Free energy at 298.15 K (Hartree): -423.064855
Heat capacity at 298.15 K (cal/mol K): 32.58
Atomization energy at 0 K (kcal/mol): -1865.5648042211
Atomization energy at 298.15 K (kcal/mol): -1877.167445631
Atomization enthalpy at 298.15 K (kcal/mol): -1887.836353649
Atomization free energy at 298.15 K (kcal/mol): -1736.5069107181