Molecule SMILES: [NH3+]C1(CC1CO)C([O-])=O
Rotational constants A, B, C (GHz): 2.62743, 1.15776, 1.04275
Dipole moment mu (Debye): 4.3667
Isotropic polarizability alpha (Bohr^3): 68.0
HOMO energy (Hartree): -0.2474
LUMO energy (Hartree): 0.0195
HOMO-LUMO gap (Hartree): 0.2669
Electronic spatial extent r2 (Bohr^2): 1215.8312
Zero-point vibrational energy (Hartree): 0.147938
Internal energy at 0 K (Hartree): -476.240037
Internal energy at 298.15 K (Hartree): -476.231011
Enthalpy at 298.15 K (Hartree): -476.230067
Free energy at 298.15 K (Hartree): -476.273867
Heat capacity at 298.15 K (cal/mol K): 33.937
Atomization energy at 0 K (kcal/mol): -1710.6660900981
Atomization energy at 298.15 K (kcal/mol): -1720.9992808011
Atomization enthalpy at 298.15 K (kcal/mol): -1731.0751928141
Atomization free energy at 298.15 K (kcal/mol): -1588.5051480141