Molecule SMILES: CC1(C)OC2CC2C1=O
Rotational constants A, B, C (GHz): 2.40142, 1.70409, 1.37781
Dipole moment mu (Debye): 1.91
Isotropic polarizability alpha (Bohr^3): 75.19
HOMO energy (Hartree): -0.2394
LUMO energy (Hartree): -0.021
HOMO-LUMO gap (Hartree): 0.2185
Electronic spatial extent r2 (Bohr^2): 1030.5939
Zero-point vibrational energy (Hartree): 0.157622
Internal energy at 0 K (Hartree): -423.042789
Internal energy at 298.15 K (Hartree): -423.034096
Enthalpy at 298.15 K (Hartree): -423.033152
Free energy at 298.15 K (Hartree): -423.075882
Heat capacity at 298.15 K (cal/mol K): 33.347
Atomization energy at 0 K (kcal/mol): -1872.1712189731
Atomization energy at 298.15 K (kcal/mol): -1883.603177935
Atomization enthalpy at 298.15 K (kcal/mol): -1894.272085953
Atomization free energy at 298.15 K (kcal/mol): -1743.426452461