Molecule SMILES: CC(C)(CO)C(=O)NC
Rotational constants A, B, C (GHz): 3.00525, 0.99412, 0.90147
Dipole moment mu (Debye): 1.9725
Isotropic polarizability alpha (Bohr^3): 79.4
HOMO energy (Hartree): -0.24
LUMO energy (Hartree): 0.0374
HOMO-LUMO gap (Hartree): 0.2773
Electronic spatial extent r2 (Bohr^2): 1414.3189
Zero-point vibrational energy (Hartree): 0.191174
Internal energy at 0 K (Hartree): -441.518724
Internal energy at 298.15 K (Hartree): -441.507105
Enthalpy at 298.15 K (Hartree): -441.506161
Free energy at 298.15 K (Hartree): -441.556397
Heat capacity at 298.15 K (cal/mol K): 40.882
Atomization energy at 0 K (kcal/mol): -2021.5353037161
Atomization energy at 298.15 K (kcal/mol): -2033.796202067
Atomization enthalpy at 298.15 K (kcal/mol): -2046.2440981
Atomization free energy at 298.15 K (kcal/mol): -1875.299978847