Molecule SMILES: CC(O)C(=O)C1CN1
Rotational constants A, B, C (GHz): 4.13384, 1.31083, 1.14489
Dipole moment mu (Debye): 1.7852
Isotropic polarizability alpha (Bohr^3): 66.29
HOMO energy (Hartree): -0.2649
LUMO energy (Hartree): -0.0391
HOMO-LUMO gap (Hartree): 0.2258
Electronic spatial extent r2 (Bohr^2): 1070.9472
Zero-point vibrational energy (Hartree): 0.141268
Internal energy at 0 K (Hartree): -400.991236
Internal energy at 298.15 K (Hartree): -400.982752
Enthalpy at 298.15 K (Hartree): -400.981807
Free energy at 298.15 K (Hartree): -401.024632
Heat capacity at 298.15 K (cal/mol K): 30.519
Atomization energy at 0 K (kcal/mol): -1595.0651271001
Atomization energy at 298.15 K (kcal/mol): -1604.849874937
Atomization enthalpy at 298.15 K (kcal/mol): -1614.332790945
Atomization free energy at 298.15 K (kcal/mol): -1482.014988187