Molecule SMILES: CC(CO)C(=O)C1CN1
Rotational constants A, B, C (GHz): 3.66184, 0.84586, 0.7952
Dipole moment mu (Debye): 1.8926
Isotropic polarizability alpha (Bohr^3): 76.86
HOMO energy (Hartree): -0.2542
LUMO energy (Hartree): -0.0254
HOMO-LUMO gap (Hartree): 0.2288
Electronic spatial extent r2 (Bohr^2): 1504.1708
Zero-point vibrational energy (Hartree): 0.169573
Internal energy at 0 K (Hartree): -440.272642
Internal energy at 298.15 K (Hartree): -440.262509
Enthalpy at 298.15 K (Hartree): -440.261564
Free energy at 298.15 K (Hartree): -440.308558
Heat capacity at 298.15 K (cal/mol K): 35.809
Atomization energy at 0 K (kcal/mol): -1867.4592538921
Atomization energy at 298.15 K (kcal/mol): -1878.875525129
Atomization enthalpy at 298.15 K (kcal/mol): -1890.136801643
Atomization free energy at 298.15 K (kcal/mol): -1733.492357482