Molecule SMILES: [NH3+]C(CC#C)C([O-])=O
Rotational constants A, B, C (GHz): 4.57036, 1.19234, 0.97827
Dipole moment mu (Debye): 4.4329
Isotropic polarizability alpha (Bohr^3): 62.71
HOMO energy (Hartree): -0.2585
LUMO energy (Hartree): 0.0075
HOMO-LUMO gap (Hartree): 0.2661
Electronic spatial extent r2 (Bohr^2): 1121.7264
Zero-point vibrational energy (Hartree): 0.117886
Internal energy at 0 K (Hartree): -399.799486
Internal energy at 298.15 K (Hartree): -399.791029
Enthalpy at 298.15 K (Hartree): -399.790085
Free energy at 298.15 K (Hartree): -399.832852
Heat capacity at 298.15 K (cal/mol K): 30.464
Atomization energy at 0 K (kcal/mol): -1475.0828962641
Atomization energy at 298.15 K (kcal/mol): -1483.1074813561
Atomization enthalpy at 298.15 K (kcal/mol): -1491.405032863
Atomization free energy at 298.15 K (kcal/mol): -1375.3848938531