Molecule SMILES: CC(O)C([NH3+])C([O-])=O
Rotational constants A, B, C (GHz): 3.08334, 1.65074, 1.12353
Dipole moment mu (Debye): 4.8734
Isotropic polarizability alpha (Bohr^3): 60.45
HOMO energy (Hartree): -0.254
LUMO energy (Hartree): 0.0024
HOMO-LUMO gap (Hartree): 0.2565
Electronic spatial extent r2 (Bohr^2): 1030.5465
Zero-point vibrational energy (Hartree): 0.141972
Internal energy at 0 K (Hartree): -438.173946
Internal energy at 298.15 K (Hartree): -438.165424
Enthalpy at 298.15 K (Hartree): -438.16448
Free energy at 298.15 K (Hartree): -438.207001
Heat capacity at 298.15 K (cal/mol K): 31.523
Atomization energy at 0 K (kcal/mol): -1573.0414437271
Atomization energy at 298.15 K (kcal/mol): -1582.8017187131
Atomization enthalpy at 298.15 K (kcal/mol): -1592.28526223
Atomization free energy at 298.15 K (kcal/mol): -1459.521300573