Molecule SMILES: [NH3+]C(C#C)C(O)C([O-])=O
Rotational constants A, B, C (GHz): 3.14706, 1.06852, 0.93695
Dipole moment mu (Debye): 4.5974
Isotropic polarizability alpha (Bohr^3): 67.41
HOMO energy (Hartree): -0.2542
LUMO energy (Hartree): 0.0073
HOMO-LUMO gap (Hartree): 0.2615
Electronic spatial extent r2 (Bohr^2): 1244.7028
Zero-point vibrational energy (Hartree): 0.122937
Internal energy at 0 K (Hartree): -475.010004
Internal energy at 298.15 K (Hartree): -475.000668
Enthalpy at 298.15 K (Hartree): -474.999724
Free energy at 298.15 K (Hartree): -475.044435
Heat capacity at 298.15 K (cal/mol K): 33.968
Atomization energy at 0 K (kcal/mol): -1566.6609322151
Atomization energy at 298.15 K (kcal/mol): -1575.0224896401
Atomization enthalpy at 298.15 K (kcal/mol): -1583.9124096431
Atomization free energy at 298.15 K (kcal/mol): -1458.2480848121