Molecule SMILES: [NH3+]C1CC(O)C1C([O-])=O
Rotational constants A, B, C (GHz): 2.27329, 1.63165, 1.18411
Dipole moment mu (Debye): 4.923
Isotropic polarizability alpha (Bohr^3): 67.59
HOMO energy (Hartree): -0.2564
LUMO energy (Hartree): 0.0167
HOMO-LUMO gap (Hartree): 0.2731
Electronic spatial extent r2 (Bohr^2): 1072.502
Zero-point vibrational energy (Hartree): 0.14869
Internal energy at 0 K (Hartree): -476.243243
Internal energy at 298.15 K (Hartree): -476.234831
Enthalpy at 298.15 K (Hartree): -476.233887
Free energy at 298.15 K (Hartree): -476.276548
Heat capacity at 298.15 K (cal/mol K): 32.159
Atomization energy at 0 K (kcal/mol): -1712.6778839521
Atomization energy at 298.15 K (kcal/mol): -1723.396365181
Atomization enthalpy at 298.15 K (kcal/mol): -1733.4722771941
Atomization free energy at 298.15 K (kcal/mol): -1590.1874996431