Molecule SMILES: CC(C)C1(CN1)C(C)=O
Rotational constants A, B, C (GHz): 2.29046, 1.36543, 1.07777
Dipole moment mu (Debye): 2.438
Isotropic polarizability alpha (Bohr^3): 82.08
HOMO energy (Hartree): -0.2346
LUMO energy (Hartree): -0.0117
HOMO-LUMO gap (Hartree): 0.223
Electronic spatial extent r2 (Bohr^2): 1253.3817
Zero-point vibrational energy (Hartree): 0.191803
Internal energy at 0 K (Hartree): -404.351025
Internal energy at 298.15 K (Hartree): -404.34066
Enthalpy at 298.15 K (Hartree): -404.339716
Free energy at 298.15 K (Hartree): -404.386298
Heat capacity at 298.15 K (cal/mol K): 38.389
Atomization energy at 0 K (kcal/mol): -2052.978524688
Atomization energy at 298.15 K (kcal/mol): -2066.0269468341
Atomization enthalpy at 298.15 K (kcal/mol): -2078.474842867
Atomization free energy at 298.15 K (kcal/mol): -1905.4932018911