Molecule SMILES: CC(C[NH3+])C(C)C([O-])=O
Rotational constants A, B, C (GHz): 1.8647, 1.42956, 0.9034
Dipole moment mu (Debye): 6.4518
Isotropic polarizability alpha (Bohr^3): 78.47
HOMO energy (Hartree): -0.2383
LUMO energy (Hartree): 0.0387
HOMO-LUMO gap (Hartree): 0.277
Electronic spatial extent r2 (Bohr^2): 1351.2924
Zero-point vibrational energy (Hartree): 0.194261
Internal energy at 0 K (Hartree): -441.526249
Internal energy at 298.15 K (Hartree): -441.516139
Enthalpy at 298.15 K (Hartree): -441.515195
Free energy at 298.15 K (Hartree): -441.56134
Heat capacity at 298.15 K (cal/mol K): 37.768
Atomization energy at 0 K (kcal/mol): -2026.2573089411
Atomization energy at 298.15 K (kcal/mol): -2039.4651183731
Atomization enthalpy at 298.15 K (kcal/mol): -2051.9130144061
Atomization free energy at 298.15 K (kcal/mol): -1878.4017558341