Molecule SMILES: CC#CCC([NH3+])C([O-])=O
Rotational constants A, B, C (GHz): 4.33827, 0.68944, 0.62856
Dipole moment mu (Debye): 5.5392
Isotropic polarizability alpha (Bohr^3): 77.28
HOMO energy (Hartree): -0.2523
LUMO energy (Hartree): 0.0143
HOMO-LUMO gap (Hartree): 0.2666
Electronic spatial extent r2 (Bohr^2): 1759.5148
Zero-point vibrational energy (Hartree): 0.146368
Internal energy at 0 K (Hartree): -439.0989
Internal energy at 298.15 K (Hartree): -439.088602
Enthalpy at 298.15 K (Hartree): -439.087658
Free energy at 298.15 K (Hartree): -439.13619
Heat capacity at 298.15 K (cal/mol K): 35.359
Atomization energy at 0 K (kcal/mol): -1758.7772051281
Atomization energy at 298.15 K (kcal/mol): -1768.3128318921
Atomization enthalpy at 298.15 K (kcal/mol): -1778.388743905
Atomization free energy at 298.15 K (kcal/mol): -1639.043467856