Molecule SMILES: OC1(C[NH2+]C1)C([O-])=O
Rotational constants A, B, C (GHz): 3.09047, 2.13862, 1.55921
Dipole moment mu (Debye): 4.2409
Isotropic polarizability alpha (Bohr^3): 57.07
HOMO energy (Hartree): -0.2723
LUMO energy (Hartree): 0.0067
HOMO-LUMO gap (Hartree): 0.279
Electronic spatial extent r2 (Bohr^2): 818.7869
Zero-point vibrational energy (Hartree): 0.119991
Internal energy at 0 K (Hartree): -436.949636
Internal energy at 298.15 K (Hartree): -436.942675
Enthalpy at 298.15 K (Hartree): -436.941731
Free energy at 298.15 K (Hartree): -436.980637
Heat capacity at 298.15 K (cal/mol K): 26.817
Atomization energy at 0 K (kcal/mol): -1432.6275198511
Atomization energy at 298.15 K (kcal/mol): -1441.590230898
Atomization enthalpy at 298.15 K (kcal/mol): -1449.887782405
Atomization free energy at 298.15 K (kcal/mol): -1331.189434983