Molecule SMILES: CC(C)(CC[NH3+])C([O-])=O
Rotational constants A, B, C (GHz): 2.55625, 0.98355, 0.8532
Dipole moment mu (Debye): 18.4008
Isotropic polarizability alpha (Bohr^3): 84.44
HOMO energy (Hartree): -0.1447
LUMO energy (Hartree): -0.0481
HOMO-LUMO gap (Hartree): 0.0966
Electronic spatial extent r2 (Bohr^2): 1453.5995
Zero-point vibrational energy (Hartree): 0.19227
Internal energy at 0 K (Hartree): -441.432055
Internal energy at 298.15 K (Hartree): -441.421099
Enthalpy at 298.15 K (Hartree): -441.420155
Free energy at 298.15 K (Hartree): -441.46901
Heat capacity at 298.15 K (cal/mol K): 39.225
Atomization energy at 0 K (kcal/mol): -1967.1497261951
Atomization energy at 298.15 K (kcal/mol): -1979.8266630131
Atomization enthalpy at 298.15 K (kcal/mol): -1992.274559046
Atomization free energy at 298.15 K (kcal/mol): -1820.4638498641