Molecule SMILES: CCC(=O)C1NC1(C)C
Rotational constants A, B, C (GHz): 3.25075, 0.90413, 0.85191
Dipole moment mu (Debye): 3.8078
Isotropic polarizability alpha (Bohr^3): 84.8
HOMO energy (Hartree): -0.2352
LUMO energy (Hartree): -0.0138
HOMO-LUMO gap (Hartree): 0.2214
Electronic spatial extent r2 (Bohr^2): 1519.0583
Zero-point vibrational energy (Hartree): 0.191364
Internal energy at 0 K (Hartree): -404.356841
Internal energy at 298.15 K (Hartree): -404.346271
Enthalpy at 298.15 K (Hartree): -404.345326
Free energy at 298.15 K (Hartree): -404.392677
Heat capacity at 298.15 K (cal/mol K): 38.519
Atomization energy at 0 K (kcal/mol): -2056.628117032
Atomization energy at 298.15 K (kcal/mol): -2069.547899833
Atomization enthalpy at 298.15 K (kcal/mol): -2081.995168357
Atomization free energy at 298.15 K (kcal/mol): -1909.496081802