Molecule SMILES: CCC(=O)N(C)C1CC1
Rotational constants A, B, C (GHz): 3.73859, 0.91403, 0.79092
Dipole moment mu (Debye): 3.3692
Isotropic polarizability alpha (Bohr^3): 85.25
HOMO energy (Hartree): -0.2213
LUMO energy (Hartree): 0.0351
HOMO-LUMO gap (Hartree): 0.2564
Electronic spatial extent r2 (Bohr^2): 1534.6093
Zero-point vibrational energy (Hartree): 0.19288
Internal energy at 0 K (Hartree): -404.362296
Internal energy at 298.15 K (Hartree): -404.351938
Enthalpy at 298.15 K (Hartree): -404.350994
Free energy at 298.15 K (Hartree): -404.398374
Heat capacity at 298.15 K (cal/mol K): 37.346
Atomization energy at 0 K (kcal/mol): -2060.051178627
Atomization energy at 298.15 K (kcal/mol): -2073.1039933361
Atomization enthalpy at 298.15 K (kcal/mol): -2085.551889369
Atomization free energy at 298.15 K (kcal/mol): -1913.071000575