Molecule SMILES: [NH3+]C1(CC(O)C1)C([O-])=O
Rotational constants A, B, C (GHz): 3.27768, 1.16671, 1.01096
Dipole moment mu (Debye): 4.7155
Isotropic polarizability alpha (Bohr^3): 67.69
HOMO energy (Hartree): -0.2489
LUMO energy (Hartree): 0.0153
HOMO-LUMO gap (Hartree): 0.2642
Electronic spatial extent r2 (Bohr^2): 1185.6385
Zero-point vibrational energy (Hartree): 0.147909
Internal energy at 0 K (Hartree): -476.241126
Internal energy at 298.15 K (Hartree): -476.232422
Enthalpy at 298.15 K (Hartree): -476.231478
Free energy at 298.15 K (Hartree): -476.274452
Heat capacity at 298.15 K (cal/mol K): 33.352
Atomization energy at 0 K (kcal/mol): -1711.3494473991
Atomization energy at 298.15 K (kcal/mol): -1721.884696
Atomization enthalpy at 298.15 K (kcal/mol): -1731.9606080131
Atomization free energy at 298.15 K (kcal/mol): -1588.8722407791