Molecule SMILES: [NH3+]C(C#CCO)C([O-])=O
Rotational constants A, B, C (GHz): 3.53908, 0.69706, 0.61297
Dipole moment mu (Debye): 3.8189
Isotropic polarizability alpha (Bohr^3): 70.45
HOMO energy (Hartree): -0.2572
LUMO energy (Hartree): 0.0037
HOMO-LUMO gap (Hartree): 0.261
Electronic spatial extent r2 (Bohr^2): 1749.1065
Zero-point vibrational energy (Hartree): 0.123144
Internal energy at 0 K (Hartree): -475.009575
Internal energy at 298.15 K (Hartree): -474.999663
Enthalpy at 298.15 K (Hartree): -474.998719
Free energy at 298.15 K (Hartree): -475.047154
Heat capacity at 298.15 K (cal/mol K): 33.948
Atomization energy at 0 K (kcal/mol): -1566.3917308541
Atomization energy at 298.15 K (kcal/mol): -1574.3918430951
Atomization enthalpy at 298.15 K (kcal/mol): -1583.2817630981
Atomization free energy at 298.15 K (kcal/mol): -1459.954281783