Molecule SMILES: CC1(C[NH3+])NC1C([O-])=O
Rotational constants A, B, C (GHz): 3.58445, 0.95048, 0.87192
Dipole moment mu (Debye): 19.6654
Isotropic polarizability alpha (Bohr^3): 84.52
HOMO energy (Hartree): -0.1527
LUMO energy (Hartree): -0.0511
HOMO-LUMO gap (Hartree): 0.1015
Electronic spatial extent r2 (Bohr^2): 1365.1554
Zero-point vibrational energy (Hartree): 0.158211
Internal energy at 0 K (Hartree): -456.253273
Internal energy at 298.15 K (Hartree): -456.243563
Enthalpy at 298.15 K (Hartree): -456.242619
Free energy at 298.15 K (Hartree): -456.288278
Heat capacity at 298.15 K (cal/mol K): 35.266
Atomization energy at 0 K (kcal/mol): -1706.700860727
Atomization energy at 298.15 K (kcal/mol): -1717.4933880181
Atomization enthalpy at 298.15 K (kcal/mol): -1728.1622960361
Atomization free energy at 298.15 K (kcal/mol): -1578.5396775851