Molecule SMILES: [NH3+]CCC#CCC([O-])=O
Rotational constants A, B, C (GHz): 3.1795, 0.90482, 0.72455
Dipole moment mu (Debye): 6.1331
Isotropic polarizability alpha (Bohr^3): 77.45
HOMO energy (Hartree): -0.2429
LUMO energy (Hartree): 0.0298
HOMO-LUMO gap (Hartree): 0.2727
Electronic spatial extent r2 (Bohr^2): 1522.5209
Zero-point vibrational energy (Hartree): 0.146881
Internal energy at 0 K (Hartree): -439.093887
Internal energy at 298.15 K (Hartree): -439.08415
Enthalpy at 298.15 K (Hartree): -439.083206
Free energy at 298.15 K (Hartree): -439.129586
Heat capacity at 298.15 K (cal/mol K): 34.551
Atomization energy at 0 K (kcal/mol): -1755.6315025111
Atomization energy at 298.15 K (kcal/mol): -1765.5191618241
Atomization enthalpy at 298.15 K (kcal/mol): -1775.5950738371
Atomization free energy at 298.15 K (kcal/mol): -1634.8993984201