Molecule SMILES: CC1C(C[NH+]1C)C([O-])=O
Rotational constants A, B, C (GHz): 2.31888, 1.37313, 1.07101
Dipole moment mu (Debye): 11.7327
Isotropic polarizability alpha (Bohr^3): 76.15
HOMO energy (Hartree): -0.1751
LUMO energy (Hartree): 0.0067
HOMO-LUMO gap (Hartree): 0.1817
Electronic spatial extent r2 (Bohr^2): 1204.98
Zero-point vibrational energy (Hartree): 0.171469
Internal energy at 0 K (Hartree): -440.258389
Internal energy at 298.15 K (Hartree): -440.249205
Enthalpy at 298.15 K (Hartree): -440.248261
Free energy at 298.15 K (Hartree): -440.292999
Heat capacity at 298.15 K (cal/mol K): 33.959
Atomization energy at 0 K (kcal/mol): -1858.5153681151
Atomization energy at 298.15 K (kcal/mol): -1870.5271453931
Atomization enthalpy at 298.15 K (kcal/mol): -1881.789049416
Atomization free energy at 298.15 K (kcal/mol): -1723.7289449511