Molecule SMILES: [NH3+]CC(O)(C#C)C([O-])=O
Rotational constants A, B, C (GHz): 2.05566, 1.58492, 1.13417
Dipole moment mu (Debye): 4.9417
Isotropic polarizability alpha (Bohr^3): 66.85
HOMO energy (Hartree): -0.2534
LUMO energy (Hartree): 0.0007
HOMO-LUMO gap (Hartree): 0.2542
Electronic spatial extent r2 (Bohr^2): 1105.364
Zero-point vibrational energy (Hartree): 0.122314
Internal energy at 0 K (Hartree): -475.009371
Internal energy at 298.15 K (Hartree): -475.000015
Enthalpy at 298.15 K (Hartree): -474.999071
Free energy at 298.15 K (Hartree): -475.043603
Heat capacity at 298.15 K (cal/mol K): 34.491
Atomization energy at 0 K (kcal/mol): -1566.2637190181
Atomization energy at 298.15 K (kcal/mol): -1574.6127262631
Atomization enthalpy at 298.15 K (kcal/mol): -1583.502646266
Atomization free energy at 298.15 K (kcal/mol): -1457.7259973241