Molecule SMILES: CC1CN1C(C)(C)C=O
Rotational constants A, B, C (GHz): 2.07761, 1.45264, 1.17231
Dipole moment mu (Debye): 1.9416
Isotropic polarizability alpha (Bohr^3): 83.38
HOMO energy (Hartree): -0.2185
LUMO energy (Hartree): -0.0252
HOMO-LUMO gap (Hartree): 0.1933
Electronic spatial extent r2 (Bohr^2): 1205.7166
Zero-point vibrational energy (Hartree): 0.190259
Internal energy at 0 K (Hartree): -404.327813
Internal energy at 298.15 K (Hartree): -404.317268
Enthalpy at 298.15 K (Hartree): -404.316324
Free energy at 298.15 K (Hartree): -404.363111
Heat capacity at 298.15 K (cal/mol K): 38.848
Atomization energy at 0 K (kcal/mol): -2038.41278578
Atomization energy at 298.15 K (kcal/mol): -2051.3482563061
Atomization enthalpy at 298.15 K (kcal/mol): -2063.796152339
Atomization free energy at 298.15 K (kcal/mol): -1890.943150708