Molecule SMILES: CN1CC1(C[NH3+])C([O-])=O
Rotational constants A, B, C (GHz): 2.02844, 1.60818, 1.09281
Dipole moment mu (Debye): 6.9581
Isotropic polarizability alpha (Bohr^3): 72.49
HOMO energy (Hartree): -0.2347
LUMO energy (Hartree): 0.0222
HOMO-LUMO gap (Hartree): 0.2569
Electronic spatial extent r2 (Bohr^2): 1163.3088
Zero-point vibrational energy (Hartree): 0.159146
Internal energy at 0 K (Hartree): -456.340962
Internal energy at 298.15 K (Hartree): -456.331738
Enthalpy at 298.15 K (Hartree): -456.330794
Free energy at 298.15 K (Hartree): -456.374887
Heat capacity at 298.15 K (cal/mol K): 34.374
Atomization energy at 0 K (kcal/mol): -1761.726497428
Atomization energy at 298.15 K (kcal/mol): -1772.8239940931
Atomization enthalpy at 298.15 K (kcal/mol): -1783.492902111
Atomization free energy at 298.15 K (kcal/mol): -1632.887604566