Molecule SMILES: C[NH+]1CC2(CC12)C([O-])=O
Rotational constants A, B, C (GHz): 3.77584, 1.1454, 0.97852
Dipole moment mu (Debye): 13.7179
Isotropic polarizability alpha (Bohr^3): 73.41
HOMO energy (Hartree): -0.1761
LUMO energy (Hartree): -0.0066
HOMO-LUMO gap (Hartree): 0.1695
Electronic spatial extent r2 (Bohr^2): 1215.4331
Zero-point vibrational energy (Hartree): 0.147979
Internal energy at 0 K (Hartree): -439.018043
Internal energy at 298.15 K (Hartree): -439.009526
Enthalpy at 298.15 K (Hartree): -439.008582
Free energy at 298.15 K (Hartree): -439.051568
Heat capacity at 298.15 K (cal/mol K): 31.576
Atomization energy at 0 K (kcal/mol): -1708.038709915
Atomization energy at 298.15 K (kcal/mol): -1718.6919302081
Atomization enthalpy at 298.15 K (kcal/mol): -1728.767842221
Atomization free energy at 298.15 K (kcal/mol): -1585.942401258