Molecule SMILES: [O-]C(=O)C[NH2+]CCC#C
Rotational constants A, B, C (GHz): 4.15188, 0.61578, 0.60193
Dipole moment mu (Debye): 4.9817
Isotropic polarizability alpha (Bohr^3): 74.69
HOMO energy (Hartree): -0.253
LUMO energy (Hartree): 0.0168
HOMO-LUMO gap (Hartree): 0.2698
Electronic spatial extent r2 (Bohr^2): 1835.6825
Zero-point vibrational energy (Hartree): 0.146248
Internal energy at 0 K (Hartree): -439.077736
Internal energy at 298.15 K (Hartree): -439.067962
Enthalpy at 298.15 K (Hartree): -439.067018
Free energy at 298.15 K (Hartree): -439.113931
Heat capacity at 298.15 K (cal/mol K): 34.536
Atomization energy at 0 K (kcal/mol): -1745.4966046521
Atomization energy at 298.15 K (kcal/mol): -1755.3610461321
Atomization enthalpy at 298.15 K (kcal/mol): -1765.436958145
Atomization free energy at 298.15 K (kcal/mol): -1625.075745025