Molecule SMILES: CC1(C[NH3+])CC1C([O-])=O
Rotational constants A, B, C (GHz): 3.50498, 0.94485, 0.88883
Dipole moment mu (Debye): 19.0389
Isotropic polarizability alpha (Bohr^3): 85.37
HOMO energy (Hartree): -0.1488
LUMO energy (Hartree): -0.0441
HOMO-LUMO gap (Hartree): 0.1046
Electronic spatial extent r2 (Bohr^2): 1371.6447
Zero-point vibrational energy (Hartree): 0.170113
Internal energy at 0 K (Hartree): -440.22023
Internal energy at 298.15 K (Hartree): -440.210506
Enthalpy at 298.15 K (Hartree): -440.209562
Free energy at 298.15 K (Hartree): -440.254984
Heat capacity at 298.15 K (cal/mol K): 35.886
Atomization energy at 0 K (kcal/mol): -1834.5702521841
Atomization energy at 298.15 K (kcal/mol): -1846.2431746021
Atomization enthalpy at 298.15 K (kcal/mol): -1857.5050786251
Atomization free energy at 298.15 K (kcal/mol): -1699.8741903161