Molecule SMILES: [NH3+]C(CCC#C)C([O-])=O
Rotational constants A, B, C (GHz): 3.67999, 0.73729, 0.64097
Dipole moment mu (Debye): 4.8735
Isotropic polarizability alpha (Bohr^3): 74.25
HOMO energy (Hartree): -0.2533
LUMO energy (Hartree): 0.0115
HOMO-LUMO gap (Hartree): 0.2648
Electronic spatial extent r2 (Bohr^2): 1677.2471
Zero-point vibrational energy (Hartree): 0.146211
Internal energy at 0 K (Hartree): -439.086106
Internal energy at 298.15 K (Hartree): -439.076281
Enthalpy at 298.15 K (Hartree): -439.075337
Free energy at 298.15 K (Hartree): -439.121777
Heat capacity at 298.15 K (cal/mol K): 35.397
Atomization energy at 0 K (kcal/mol): -1750.7488549821
Atomization energy at 298.15 K (kcal/mol): -1760.5812935031
Atomization enthalpy at 298.15 K (kcal/mol): -1770.6572055161
Atomization free energy at 298.15 K (kcal/mol): -1629.9991806391