Molecule SMILES: [NH3+]C1C(C#C)C1C([O-])=O
Rotational constants A, B, C (GHz): 2.20793, 1.43004, 1.23631
Dipole moment mu (Debye): 6.3144
Isotropic polarizability alpha (Bohr^3): 71.7
HOMO energy (Hartree): -0.249
LUMO energy (Hartree): 0.0092
HOMO-LUMO gap (Hartree): 0.2582
Electronic spatial extent r2 (Bohr^2): 1084.9201
Zero-point vibrational energy (Hartree): 0.12384
Internal energy at 0 K (Hartree): -437.869552
Internal energy at 298.15 K (Hartree): -437.860929
Enthalpy at 298.15 K (Hartree): -437.859984
Free energy at 298.15 K (Hartree): -437.90295
Heat capacity at 298.15 K (cal/mol K): 32.322
Atomization energy at 0 K (kcal/mol): -1615.2018909101
Atomization energy at 298.15 K (kcal/mol): -1624.0114897611
Atomization enthalpy at 298.15 K (kcal/mol): -1632.9007822551
Atomization free energy at 298.15 K (kcal/mol): -1506.3968503821