Molecule SMILES: [NH3+]C(C#C)C([O-])=O
Rotational constants A, B, C (GHz): 4.1432, 2.24218, 1.53787
Dipole moment mu (Debye): 4.9929
Isotropic polarizability alpha (Bohr^3): 52.08
HOMO energy (Hartree): -0.2585
LUMO energy (Hartree): 0.0077
HOMO-LUMO gap (Hartree): 0.2663
Electronic spatial extent r2 (Bohr^2): 747.7608
Zero-point vibrational energy (Hartree): 0.089346
Internal energy at 0 K (Hartree): -360.503506
Internal energy at 298.15 K (Hartree): -360.496335
Enthalpy at 298.15 K (Hartree): -360.495391
Free energy at 298.15 K (Hartree): -360.534917
Heat capacity at 298.15 K (cal/mol K): 25.588
Atomization energy at 0 K (kcal/mol): -1193.5434533061
Atomization energy at 298.15 K (kcal/mol): -1199.7087292311
Atomization enthalpy at 298.15 K (kcal/mol): -1206.227920232
Atomization free energy at 298.15 K (kcal/mol): -1115.1167509771