Molecule SMILES: [NH3+]CC#CCCC([O-])=O
Rotational constants A, B, C (GHz): 2.89626, 0.84558, 0.67742
Dipole moment mu (Debye): 5.4313
Isotropic polarizability alpha (Bohr^3): 77.25
HOMO energy (Hartree): -0.2555
LUMO energy (Hartree): 0.0155
HOMO-LUMO gap (Hartree): 0.271
Electronic spatial extent r2 (Bohr^2): 1624.4581
Zero-point vibrational energy (Hartree): 0.146689
Internal energy at 0 K (Hartree): -439.086043
Internal energy at 298.15 K (Hartree): -439.075885
Enthalpy at 298.15 K (Hartree): -439.074941
Free energy at 298.15 K (Hartree): -439.123203
Heat capacity at 298.15 K (cal/mol K): 35.07
Atomization energy at 0 K (kcal/mol): -1750.7093219151
Atomization energy at 298.15 K (kcal/mol): -1760.3327999391
Atomization enthalpy at 298.15 K (kcal/mol): -1770.4087119521
Atomization free energy at 298.15 K (kcal/mol): -1630.8940084731