Molecule SMILES: [NH3+]C1C(O)CC1C([O-])=O
Rotational constants A, B, C (GHz): 2.20674, 1.61308, 1.29433
Dipole moment mu (Debye): 4.7522
Isotropic polarizability alpha (Bohr^3): 67.39
HOMO energy (Hartree): -0.2555
LUMO energy (Hartree): 0.0133
HOMO-LUMO gap (Hartree): 0.2688
Electronic spatial extent r2 (Bohr^2): 1045.2233
Zero-point vibrational energy (Hartree): 0.148433
Internal energy at 0 K (Hartree): -476.242131
Internal energy at 298.15 K (Hartree): -476.233605
Enthalpy at 298.15 K (Hartree): -476.232661
Free energy at 298.15 K (Hartree): -476.275449
Heat capacity at 298.15 K (cal/mol K): 32.606
Atomization energy at 0 K (kcal/mol): -1711.9800939441
Atomization energy at 298.15 K (kcal/mol): -1722.6270391471
Atomization enthalpy at 298.15 K (kcal/mol): -1732.7029511601
Atomization free energy at 298.15 K (kcal/mol): -1589.4978672521