Molecule SMILES: CC(C=O)C1NC1(C)C
Rotational constants A, B, C (GHz): 2.30044, 1.10964, 0.90843
Dipole moment mu (Debye): 2.9218
Isotropic polarizability alpha (Bohr^3): 83.56
HOMO energy (Hartree): -0.2458
LUMO energy (Hartree): -0.0209
HOMO-LUMO gap (Hartree): 0.2249
Electronic spatial extent r2 (Bohr^2): 1409.9547
Zero-point vibrational energy (Hartree): 0.190906
Internal energy at 0 K (Hartree): -404.344858
Internal energy at 298.15 K (Hartree): -404.334102
Enthalpy at 298.15 K (Hartree): -404.333158
Free energy at 298.15 K (Hartree): -404.381512
Heat capacity at 298.15 K (cal/mol K): 38.66
Atomization energy at 0 K (kcal/mol): -2049.108676685
Atomization energy at 298.15 K (kcal/mol): -2061.911742812
Atomization enthalpy at 298.15 K (kcal/mol): -2074.3596388451
Atomization free energy at 298.15 K (kcal/mol): -1902.489943817