Molecule SMILES: [NH3+]C(C#CC#C)C([O-])=O
Rotational constants A, B, C (GHz): 3.77028, 0.76272, 0.65785
Dipole moment mu (Debye): 4.9331
Isotropic polarizability alpha (Bohr^3): 80.32
HOMO energy (Hartree): -0.2518
LUMO energy (Hartree): -0.0307
HOMO-LUMO gap (Hartree): 0.2211
Electronic spatial extent r2 (Bohr^2): 1602.3302
Zero-point vibrational energy (Hartree): 0.099366
Internal energy at 0 K (Hartree): -436.655738
Internal energy at 298.15 K (Hartree): -436.646601
Enthalpy at 298.15 K (Hartree): -436.645656
Free energy at 298.15 K (Hartree): -436.690509
Heat capacity at 298.15 K (cal/mol K): 32.652
Atomization energy at 0 K (kcal/mol): -1481.3743014981
Atomization energy at 298.15 K (kcal/mol): -1488.0842552351
Atomization enthalpy at 298.15 K (kcal/mol): -1495.787555719
Atomization free energy at 298.15 K (kcal/mol): -1386.8017925991