Molecule SMILES: [NH3+]CC(CCO)C([O-])=O
Rotational constants A, B, C (GHz): 2.55524, 0.93903, 0.73107
Dipole moment mu (Debye): 5.5479
Isotropic polarizability alpha (Bohr^3): 71.7
HOMO energy (Hartree): -0.2526
LUMO energy (Hartree): 0.022
HOMO-LUMO gap (Hartree): 0.2747
Electronic spatial extent r2 (Bohr^2): 1540.2724
Zero-point vibrational energy (Hartree): 0.170901
Internal energy at 0 K (Hartree): -477.452054
Internal energy at 298.15 K (Hartree): -477.441992
Enthalpy at 298.15 K (Hartree): -477.441047
Free energy at 298.15 K (Hartree): -477.487736
Heat capacity at 298.15 K (cal/mol K): 36.147
Atomization energy at 0 K (kcal/mol): -1843.3660458371
Atomization energy at 298.15 K (kcal/mol): -1854.8262427041
Atomization enthalpy at 298.15 K (kcal/mol): -1866.0875192181
Atomization free energy at 298.15 K (kcal/mol): -1708.996288649