Molecule SMILES: CC1C2(C)OC1(C)C2=O
Rotational constants A, B, C (GHz): 1.94416, 1.92176, 1.19988
Dipole moment mu (Debye): 2.848
Isotropic polarizability alpha (Bohr^3): 76.96
HOMO energy (Hartree): -0.242
LUMO energy (Hartree): -0.001
HOMO-LUMO gap (Hartree): 0.241
Electronic spatial extent r2 (Bohr^2): 1111.3241
Zero-point vibrational energy (Hartree): 0.15561
Internal energy at 0 K (Hartree): -422.995237
Internal energy at 298.15 K (Hartree): -422.98565
Enthalpy at 298.15 K (Hartree): -422.984706
Free energy at 298.15 K (Hartree): -423.029048
Heat capacity at 298.15 K (cal/mol K): 35.339
Atomization energy at 0 K (kcal/mol): -1842.331911005
Atomization energy at 298.15 K (kcal/mol): -1853.2028769211
Atomization enthalpy at 298.15 K (kcal/mol): -1863.8717849391
Atomization free energy at 298.15 K (kcal/mol): -1714.037695955