Molecule SMILES: [NH3+]CCCCC([O-])=O
Rotational constants A, B, C (GHz): 3.23437, 1.35067, 1.04731
Dipole moment mu (Debye): 6.9373
Isotropic polarizability alpha (Bohr^3): 68.02
HOMO energy (Hartree): -0.2354
LUMO energy (Hartree): 0.0387
HOMO-LUMO gap (Hartree): 0.2741
Electronic spatial extent r2 (Bohr^2): 1139.6621
Zero-point vibrational energy (Hartree): 0.166706
Internal energy at 0 K (Hartree): -402.237795
Internal energy at 298.15 K (Hartree): -402.229107
Enthalpy at 298.15 K (Hartree): -402.228163
Free energy at 298.15 K (Hartree): -402.271817
Heat capacity at 298.15 K (cal/mol K): 31.467
Atomization energy at 0 K (kcal/mol): -1749.4404987171
Atomization energy at 298.15 K (kcal/mol): -1760.8743402061
Atomization enthalpy at 298.15 K (kcal/mol): -1771.543875733
Atomization free energy at 298.15 K (kcal/mol): -1623.4122186661