Molecule SMILES: [NH3+]C(C(O)C#C)C([O-])=O
Rotational constants A, B, C (GHz): 2.9286, 1.17004, 0.86163
Dipole moment mu (Debye): 4.6131
Isotropic polarizability alpha (Bohr^3): 66.55
HOMO energy (Hartree): -0.2593
LUMO energy (Hartree): -0.0061
HOMO-LUMO gap (Hartree): 0.2532
Electronic spatial extent r2 (Bohr^2): 1261.3132
Zero-point vibrational energy (Hartree): 0.122962
Internal energy at 0 K (Hartree): -475.013609
Internal energy at 298.15 K (Hartree): -475.004423
Enthalpy at 298.15 K (Hartree): -475.003479
Free energy at 298.15 K (Hartree): -475.047838
Heat capacity at 298.15 K (cal/mol K): 33.819
Atomization energy at 0 K (kcal/mol): -1568.9231021601
Atomization energy at 298.15 K (kcal/mol): -1577.3787859351
Atomization enthalpy at 298.15 K (kcal/mol): -1586.268705938
Atomization free energy at 298.15 K (kcal/mol): -1460.3834979391