Molecule SMILES: CCC(C)([NH3+])CC([O-])=O
Rotational constants A, B, C (GHz): 2.44443, 1.03301, 0.98147
Dipole moment mu (Debye): 6.3316
Isotropic polarizability alpha (Bohr^3): 78.31
HOMO energy (Hartree): -0.2448
LUMO energy (Hartree): 0.0308
HOMO-LUMO gap (Hartree): 0.2756
Electronic spatial extent r2 (Bohr^2): 1373.0342
Zero-point vibrational energy (Hartree): 0.193081
Internal energy at 0 K (Hartree): -441.534137
Internal energy at 298.15 K (Hartree): -441.523876
Enthalpy at 298.15 K (Hartree): -441.522932
Free energy at 298.15 K (Hartree): -441.569199
Heat capacity at 298.15 K (cal/mol K): 38.565
Atomization energy at 0 K (kcal/mol): -2031.2070999331
Atomization energy at 298.15 K (kcal/mol): -2044.3201555061
Atomization enthalpy at 298.15 K (kcal/mol): -2056.768051539
Atomization free energy at 298.15 K (kcal/mol): -1883.3333490651