Molecule SMILES: COCC(C[NH3+])C([O-])=O
Rotational constants A, B, C (GHz): 2.17402, 1.10167, 0.80671
Dipole moment mu (Debye): 5.4889
Isotropic polarizability alpha (Bohr^3): 71.7
HOMO energy (Hartree): -0.249
LUMO energy (Hartree): 0.0242
HOMO-LUMO gap (Hartree): 0.2732
Electronic spatial extent r2 (Bohr^2): 1446.1282
Zero-point vibrational energy (Hartree): 0.170463
Internal energy at 0 K (Hartree): -477.443345
Internal energy at 298.15 K (Hartree): -477.433253
Enthalpy at 298.15 K (Hartree): -477.432308
Free energy at 298.15 K (Hartree): -477.479329
Heat capacity at 298.15 K (cal/mol K): 35.676
Atomization energy at 0 K (kcal/mol): -1837.9010699561
Atomization energy at 298.15 K (kcal/mol): -1849.342441553
Atomization enthalpy at 298.15 K (kcal/mol): -1860.603718067
Atomization free energy at 298.15 K (kcal/mol): -1703.7208204861