Molecule SMILES: CC(C)[NH+](C)CC([O-])=O
Rotational constants A, B, C (GHz): 2.55414, 1.08103, 0.9177
Dipole moment mu (Debye): 5.2136
Isotropic polarizability alpha (Bohr^3): 78.98
HOMO energy (Hartree): -0.2396
LUMO energy (Hartree): 0.0236
HOMO-LUMO gap (Hartree): 0.2631
Electronic spatial extent r2 (Bohr^2): 1380.9811
Zero-point vibrational energy (Hartree): 0.192572
Internal energy at 0 K (Hartree): -441.513992
Internal energy at 298.15 K (Hartree): -441.503635
Enthalpy at 298.15 K (Hartree): -441.502691
Free energy at 298.15 K (Hartree): -441.549777
Heat capacity at 298.15 K (cal/mol K): 37.983
Atomization energy at 0 K (kcal/mol): -2018.565931128
Atomization energy at 298.15 K (kcal/mol): -2031.6187458371
Atomization enthalpy at 298.15 K (kcal/mol): -2044.0666418701
Atomization free energy at 298.15 K (kcal/mol): -1871.1458692671