Molecule SMILES: [NH3+]C(CO)(C#C)C([O-])=O
Rotational constants A, B, C (GHz): 1.84987, 1.56362, 1.25707
Dipole moment mu (Debye): 3.6388
Isotropic polarizability alpha (Bohr^3): 66.71
HOMO energy (Hartree): -0.2576
LUMO energy (Hartree): -0.0072
HOMO-LUMO gap (Hartree): 0.2505
Electronic spatial extent r2 (Bohr^2): 1088.8526
Zero-point vibrational energy (Hartree): 0.122647
Internal energy at 0 K (Hartree): -475.011739
Internal energy at 298.15 K (Hartree): -475.002344
Enthalpy at 298.15 K (Hartree): -475.0014
Free energy at 298.15 K (Hartree): -475.045973
Heat capacity at 298.15 K (cal/mol K): 34.555
Atomization energy at 0 K (kcal/mol): -1567.7496603301
Atomization energy at 298.15 K (kcal/mol): -1576.0741947241
Atomization enthalpy at 298.15 K (kcal/mol): -1584.9641147271
Atomization free energy at 298.15 K (kcal/mol): -1459.2131936541