Molecule SMILES: COC(C[NH3+])C([O-])=O
Rotational constants A, B, C (GHz): 2.75758, 1.75015, 1.18936
Dipole moment mu (Debye): 13.0782
Isotropic polarizability alpha (Bohr^3): 63.7
HOMO energy (Hartree): -0.1797
LUMO energy (Hartree): -0.0145
HOMO-LUMO gap (Hartree): 0.1652
Electronic spatial extent r2 (Bohr^2): 1005.2424
Zero-point vibrational energy (Hartree): 0.141116
Internal energy at 0 K (Hartree): -438.088977
Internal energy at 298.15 K (Hartree): -438.080054
Enthalpy at 298.15 K (Hartree): -438.07911
Free energy at 298.15 K (Hartree): -438.123023
Heat capacity at 298.15 K (cal/mol K): 31.352
Atomization energy at 0 K (kcal/mol): -1519.7226315061
Atomization energy at 298.15 K (kcal/mol): -1529.2312753831
Atomization enthalpy at 298.15 K (kcal/mol): -1538.7148189
Atomization free energy at 298.15 K (kcal/mol): -1406.824349771