Molecule SMILES: CC(CO)C([NH3+])C([O-])=O
Rotational constants A, B, C (GHz): 2.89086, 0.92763, 0.83142
Dipole moment mu (Debye): 3.7933
Isotropic polarizability alpha (Bohr^3): 70.79
HOMO energy (Hartree): -0.2529
LUMO energy (Hartree): 0.0142
HOMO-LUMO gap (Hartree): 0.267
Electronic spatial extent r2 (Bohr^2): 1431.9909
Zero-point vibrational energy (Hartree): 0.169906
Internal energy at 0 K (Hartree): -477.451774
Internal energy at 298.15 K (Hartree): -477.441478
Enthalpy at 298.15 K (Hartree): -477.440533
Free energy at 298.15 K (Hartree): -477.487517
Heat capacity at 298.15 K (cal/mol K): 37.245
Atomization energy at 0 K (kcal/mol): -1843.1903433171
Atomization energy at 298.15 K (kcal/mol): -1854.5037030781
Atomization enthalpy at 298.15 K (kcal/mol): -1865.764979592
Atomization free energy at 298.15 K (kcal/mol): -1708.8588641781