Molecule SMILES: CC(C)C([NH3+])CC([O-])=O
Rotational constants A, B, C (GHz): 2.94562, 0.8963, 0.72348
Dipole moment mu (Debye): 6.5845
Isotropic polarizability alpha (Bohr^3): 78.99
HOMO energy (Hartree): -0.244
LUMO energy (Hartree): 0.0328
HOMO-LUMO gap (Hartree): 0.2768
Electronic spatial extent r2 (Bohr^2): 1587.5261
Zero-point vibrational energy (Hartree): 0.193366
Internal energy at 0 K (Hartree): -441.532512
Internal energy at 298.15 K (Hartree): -441.522147
Enthalpy at 298.15 K (Hartree): -441.521203
Free energy at 298.15 K (Hartree): -441.568321
Heat capacity at 298.15 K (cal/mol K): 38.171
Atomization energy at 0 K (kcal/mol): -2030.1873978081
Atomization energy at 298.15 K (kcal/mol): -2043.2351924451
Atomization enthalpy at 298.15 K (kcal/mol): -2055.683088478
Atomization free energy at 298.15 K (kcal/mol): -1882.7823961631