Molecule SMILES: CC1(C2C[NH2+]C12)C([O-])=O
Rotational constants A, B, C (GHz): 3.25664, 1.30567, 1.09611
Dipole moment mu (Debye): 13.871
Isotropic polarizability alpha (Bohr^3): 75.63
HOMO energy (Hartree): -0.1777
LUMO energy (Hartree): -0.0174
HOMO-LUMO gap (Hartree): 0.1603
Electronic spatial extent r2 (Bohr^2): 1123.164
Zero-point vibrational energy (Hartree): 0.147395
Internal energy at 0 K (Hartree): -439.017693
Internal energy at 298.15 K (Hartree): -439.009064
Enthalpy at 298.15 K (Hartree): -439.00812
Free energy at 298.15 K (Hartree): -439.051521
Heat capacity at 298.15 K (cal/mol K): 32.036
Atomization energy at 0 K (kcal/mol): -1707.8190817651
Atomization energy at 298.15 K (kcal/mol): -1718.4020210501
Atomization enthalpy at 298.15 K (kcal/mol): -1728.477933063
Atomization free energy at 298.15 K (kcal/mol): -1585.912908335