Molecule SMILES: [NH3+]C(C#C)C#CC([O-])=O
Rotational constants A, B, C (GHz): 3.35253, 0.72542, 0.6186
Dipole moment mu (Debye): 5.1432
Isotropic polarizability alpha (Bohr^3): 74.29
HOMO energy (Hartree): -0.2685
LUMO energy (Hartree): -0.0449
HOMO-LUMO gap (Hartree): 0.2236
Electronic spatial extent r2 (Bohr^2): 1698.2095
Zero-point vibrational energy (Hartree): 0.098591
Internal energy at 0 K (Hartree): -436.631236
Internal energy at 298.15 K (Hartree): -436.621554
Enthalpy at 298.15 K (Hartree): -436.62061
Free energy at 298.15 K (Hartree): -436.667762
Heat capacity at 298.15 K (cal/mol K): 33.415
Atomization energy at 0 K (kcal/mol): -1465.9990759801
Atomization energy at 298.15 K (kcal/mol): -1472.3670373121
Atomization enthalpy at 298.15 K (kcal/mol): -1480.0709653051
Atomization free energy at 298.15 K (kcal/mol): -1372.5278453761