Molecule SMILES: CC1CC(C)(O1)C=O
Rotational constants A, B, C (GHz): 3.55377, 1.51656, 1.31056
Dipole moment mu (Debye): 2.1106
Isotropic polarizability alpha (Bohr^3): 68.64
HOMO energy (Hartree): -0.24
LUMO energy (Hartree): -0.0273
HOMO-LUMO gap (Hartree): 0.2127
Electronic spatial extent r2 (Bohr^2): 1006.6836
Zero-point vibrational energy (Hartree): 0.15084
Internal energy at 0 K (Hartree): -384.944415
Internal energy at 298.15 K (Hartree): -384.935633
Enthalpy at 298.15 K (Hartree): -384.934689
Free energy at 298.15 K (Hartree): -384.978101
Heat capacity at 298.15 K (cal/mol K): 31.563
Atomization energy at 0 K (kcal/mol): -1714.2886995551
Atomization energy at 298.15 K (kcal/mol): -1724.7756299631
Atomization enthalpy at 298.15 K (kcal/mol): -1734.852169485
Atomization free energy at 298.15 K (kcal/mol): -1595.043164285