Molecule SMILES: CC(CC([O-])=O)[NH+](C)C
Rotational constants A, B, C (GHz): 3.00473, 0.87602, 0.76561
Dipole moment mu (Debye): 15.5352
Isotropic polarizability alpha (Bohr^3): 82.66
HOMO energy (Hartree): -0.1602
LUMO energy (Hartree): -0.0006
HOMO-LUMO gap (Hartree): 0.1596
Electronic spatial extent r2 (Bohr^2): 1554.0247
Zero-point vibrational energy (Hartree): 0.19279
Internal energy at 0 K (Hartree): -441.446778
Internal energy at 298.15 K (Hartree): -441.43614
Enthalpy at 298.15 K (Hartree): -441.435196
Free energy at 298.15 K (Hartree): -441.48341
Heat capacity at 298.15 K (cal/mol K): 38.564
Atomization energy at 0 K (kcal/mol): -1976.3885412021
Atomization energy at 298.15 K (kcal/mol): -1989.2650258821
Atomization enthalpy at 298.15 K (kcal/mol): -2001.7129219151
Atomization free energy at 298.15 K (kcal/mol): -1829.499979464