Molecule SMILES: CC[NH2+]C(C)(C)C([O-])=O
Rotational constants A, B, C (GHz): 2.58341, 1.0322, 0.89887
Dipole moment mu (Debye): 5.0589
Isotropic polarizability alpha (Bohr^3): 78.69
HOMO energy (Hartree): -0.2432
LUMO energy (Hartree): 0.024
HOMO-LUMO gap (Hartree): 0.2672
Electronic spatial extent r2 (Bohr^2): 1423.0123
Zero-point vibrational energy (Hartree): 0.192611
Internal energy at 0 K (Hartree): -441.525813
Internal energy at 298.15 K (Hartree): -441.515271
Enthalpy at 298.15 K (Hartree): -441.514326
Free energy at 298.15 K (Hartree): -441.561318
Heat capacity at 298.15 K (cal/mol K): 38.757
Atomization energy at 0 K (kcal/mol): -2025.9837150171
Atomization energy at 298.15 K (kcal/mol): -2038.9204405611
Atomization enthalpy at 298.15 K (kcal/mol): -2051.367709085
Atomization free energy at 298.15 K (kcal/mol): -1878.3879506361