Molecule SMILES: CC(C)([NH3+])CC([O-])=O
Rotational constants A, B, C (GHz): 3.39057, 1.32682, 1.21805
Dipole moment mu (Debye): 14.4177
Isotropic polarizability alpha (Bohr^3): 74.01
HOMO energy (Hartree): -0.17
LUMO energy (Hartree): -0.0231
HOMO-LUMO gap (Hartree): 0.1469
Electronic spatial extent r2 (Bohr^2): 1072.7177
Zero-point vibrational energy (Hartree): 0.163277
Internal energy at 0 K (Hartree): -402.176006
Internal energy at 298.15 K (Hartree): -402.166633
Enthalpy at 298.15 K (Hartree): -402.165689
Free energy at 298.15 K (Hartree): -402.209717
Heat capacity at 298.15 K (cal/mol K): 34.845
Atomization energy at 0 K (kcal/mol): -1710.667345116
Atomization energy at 298.15 K (kcal/mol): -1721.6713429401
Atomization enthalpy at 298.15 K (kcal/mol): -1732.340878467
Atomization free energy at 298.15 K (kcal/mol): -1584.443909766