Molecule SMILES: [NH3+]C(CC([O-])=O)C#C
Rotational constants A, B, C (GHz): 4.52159, 1.16736, 0.95942
Dipole moment mu (Debye): 6.0352
Isotropic polarizability alpha (Bohr^3): 64.03
HOMO energy (Hartree): -0.2524
LUMO energy (Hartree): 0.0118
HOMO-LUMO gap (Hartree): 0.2642
Electronic spatial extent r2 (Bohr^2): 1138.8056
Zero-point vibrational energy (Hartree): 0.118261
Internal energy at 0 K (Hartree): -399.798592
Internal energy at 298.15 K (Hartree): -399.790354
Enthalpy at 298.15 K (Hartree): -399.78941
Free energy at 298.15 K (Hartree): -399.831537
Heat capacity at 298.15 K (cal/mol K): 29.976
Atomization energy at 0 K (kcal/mol): -1474.521903218
Atomization energy at 298.15 K (kcal/mol): -1482.683912781
Atomization enthalpy at 298.15 K (kcal/mol): -1490.981464288
Atomization free energy at 298.15 K (kcal/mol): -1374.5597195181