Molecule SMILES: CC(C)C1(CN1C)C=O
Rotational constants A, B, C (GHz): 2.02192, 1.39832, 1.1623
Dipole moment mu (Debye): 3.0015
Isotropic polarizability alpha (Bohr^3): 83.51
HOMO energy (Hartree): -0.2368
LUMO energy (Hartree): -0.0228
HOMO-LUMO gap (Hartree): 0.214
Electronic spatial extent r2 (Bohr^2): 1232.1422
Zero-point vibrational energy (Hartree): 0.191219
Internal energy at 0 K (Hartree): -404.334471
Internal energy at 298.15 K (Hartree): -404.324082
Enthalpy at 298.15 K (Hartree): -404.323138
Free energy at 298.15 K (Hartree): -404.369214
Heat capacity at 298.15 K (cal/mol K): 38.372
Atomization energy at 0 K (kcal/mol): -2042.590740702
Atomization energy at 298.15 K (kcal/mol): -2055.624102632
Atomization enthalpy at 298.15 K (kcal/mol): -2068.071998665
Atomization free energy at 298.15 K (kcal/mol): -1894.7728381351