Molecule SMILES: [NH3+]C1(CC1C([O-])=O)C#C
Rotational constants A, B, C (GHz): 3.27744, 1.07431, 0.95781
Dipole moment mu (Debye): 5.9561
Isotropic polarizability alpha (Bohr^3): 73.18
HOMO energy (Hartree): -0.2495
LUMO energy (Hartree): 0.007
HOMO-LUMO gap (Hartree): 0.2565
Electronic spatial extent r2 (Bohr^2): 1231.6495
Zero-point vibrational energy (Hartree): 0.123493
Internal energy at 0 K (Hartree): -437.872245
Internal energy at 298.15 K (Hartree): -437.863611
Enthalpy at 298.15 K (Hartree): -437.862667
Free energy at 298.15 K (Hartree): -437.905522
Heat capacity at 298.15 K (cal/mol K): 32.696
Atomization energy at 0 K (kcal/mol): -1616.8917726471
Atomization energy at 298.15 K (kcal/mol): -1625.6944688991
Atomization enthalpy at 298.15 K (kcal/mol): -1634.5843889021
Atomization free energy at 298.15 K (kcal/mol): -1508.0108035301