Molecule SMILES: [NH3+]C(CN1CC1)C([O-])=O
Rotational constants A, B, C (GHz): 3.45543, 0.88191, 0.78878
Dipole moment mu (Debye): 4.7809
Isotropic polarizability alpha (Bohr^3): 72.68
HOMO energy (Hartree): -0.2497
LUMO energy (Hartree): 0.023
HOMO-LUMO gap (Hartree): 0.2726
Electronic spatial extent r2 (Bohr^2): 1467.4151
Zero-point vibrational energy (Hartree): 0.160006
Internal energy at 0 K (Hartree): -456.343083
Internal energy at 298.15 K (Hartree): -456.333985
Enthalpy at 298.15 K (Hartree): -456.333041
Free energy at 298.15 K (Hartree): -456.377816
Heat capacity at 298.15 K (cal/mol K): 33.301
Atomization energy at 0 K (kcal/mol): -1763.057444017
Atomization energy at 298.15 K (kcal/mol): -1774.2340068161
Atomization enthalpy at 298.15 K (kcal/mol): -1784.902914834
Atomization free energy at 298.15 K (kcal/mol): -1634.7255784271