Molecule SMILES: [NH3+]CC(CC([O-])=O)C#C
Rotational constants A, B, C (GHz): 2.17927, 1.16047, 0.79112
Dipole moment mu (Debye): 6.608
Isotropic polarizability alpha (Bohr^3): 74.72
HOMO energy (Hartree): -0.242
LUMO energy (Hartree): 0.026
HOMO-LUMO gap (Hartree): 0.2681
Electronic spatial extent r2 (Bohr^2): 1397.6084
Zero-point vibrational energy (Hartree): 0.146831
Internal energy at 0 K (Hartree): -439.084422
Internal energy at 298.15 K (Hartree): -439.074841
Enthalpy at 298.15 K (Hartree): -439.073897
Free energy at 298.15 K (Hartree): -439.119454
Heat capacity at 298.15 K (cal/mol K): 34.794
Atomization energy at 0 K (kcal/mol): -1749.6921298261
Atomization energy at 298.15 K (kcal/mol): -1759.6776805431
Atomization enthalpy at 298.15 K (kcal/mol): -1769.7535925561
Atomization free energy at 298.15 K (kcal/mol): -1628.5414772321