Molecule SMILES: CC([NH3+])C(C)CC([O-])=O
Rotational constants A, B, C (GHz): 2.51566, 1.05561, 0.79285
Dipole moment mu (Debye): 6.8673
Isotropic polarizability alpha (Bohr^3): 79.15
HOMO energy (Hartree): -0.2363
LUMO energy (Hartree): 0.0371
HOMO-LUMO gap (Hartree): 0.2734
Electronic spatial extent r2 (Bohr^2): 1474.775
Zero-point vibrational energy (Hartree): 0.193959
Internal energy at 0 K (Hartree): -441.530626
Internal energy at 298.15 K (Hartree): -441.520467
Enthalpy at 298.15 K (Hartree): -441.519523
Free energy at 298.15 K (Hartree): -441.565942
Heat capacity at 298.15 K (cal/mol K): 37.813
Atomization energy at 0 K (kcal/mol): -2029.0039158341
Atomization energy at 298.15 K (kcal/mol): -2042.1809773251
Atomization enthalpy at 298.15 K (kcal/mol): -2054.6288733581
Atomization free energy at 298.15 K (kcal/mol): -1881.2895522521