Molecule SMILES: CC(C)NC(=O)C(=O)C
Rotational constants A, B, C (GHz): 3.13828, 0.86361, 0.79849
Dipole moment mu (Debye): 1.4056
Isotropic polarizability alpha (Bohr^3): 78.41
HOMO energy (Hartree): -0.2374
LUMO energy (Hartree): -0.0586
HOMO-LUMO gap (Hartree): 0.1788
Electronic spatial extent r2 (Bohr^2): 1558.3637
Zero-point vibrational energy (Hartree): 0.167782
Internal energy at 0 K (Hartree): -440.351117
Internal energy at 298.15 K (Hartree): -440.340256
Enthalpy at 298.15 K (Hartree): -440.339312
Free energy at 298.15 K (Hartree): -440.38888
Heat capacity at 298.15 K (cal/mol K): 37.684
Atomization energy at 0 K (kcal/mol): -1916.703022667
Atomization energy at 298.15 K (kcal/mol): -1927.6624673521
Atomization enthalpy at 298.15 K (kcal/mol): -1938.924371375
Atomization free energy at 298.15 K (kcal/mol): -1783.89513538