Molecule SMILES: [NH3+]CCCC#CC([O-])=O
Rotational constants A, B, C (GHz): 2.8159, 0.98014, 0.7516
Dipole moment mu (Debye): 7.8809
Isotropic polarizability alpha (Bohr^3): 77.22
HOMO energy (Hartree): -0.2538
LUMO energy (Hartree): -0.0174
HOMO-LUMO gap (Hartree): 0.2364
Electronic spatial extent r2 (Bohr^2): 1473.3073
Zero-point vibrational energy (Hartree): 0.147729
Internal energy at 0 K (Hartree): -439.086971
Internal energy at 298.15 K (Hartree): -439.077398
Enthalpy at 298.15 K (Hartree): -439.076454
Free energy at 298.15 K (Hartree): -439.12211
Heat capacity at 298.15 K (cal/mol K): 33.98
Atomization energy at 0 K (kcal/mol): -1751.2916502671
Atomization energy at 298.15 K (kcal/mol): -1761.2822210561
Atomization enthalpy at 298.15 K (kcal/mol): -1771.3581330691
Atomization free energy at 298.15 K (kcal/mol): -1630.2081411361