Molecule SMILES: [O-]C(=O)C1C[NH2+]C1C#C
Rotational constants A, B, C (GHz): 2.12746, 1.63799, 1.17145
Dipole moment mu (Debye): 5.3105
Isotropic polarizability alpha (Bohr^3): 70.87
HOMO energy (Hartree): -0.258
LUMO energy (Hartree): 0.0074
HOMO-LUMO gap (Hartree): 0.2654
Electronic spatial extent r2 (Bohr^2): 1074.119
Zero-point vibrational energy (Hartree): 0.124437
Internal energy at 0 K (Hartree): -437.856866
Internal energy at 298.15 K (Hartree): -437.848661
Enthalpy at 298.15 K (Hartree): -437.847717
Free energy at 298.15 K (Hartree): -437.889913
Heat capacity at 298.15 K (cal/mol K): 30.72
Atomization energy at 0 K (kcal/mol): -1607.2413117361
Atomization energy at 298.15 K (kcal/mol): -1616.313209349
Atomization enthalpy at 298.15 K (kcal/mol): -1625.203129352
Atomization free energy at 298.15 K (kcal/mol): -1498.216015549