Molecule SMILES: CC1(CC1C[NH3+])C([O-])=O
Rotational constants A, B, C (GHz): 3.10899, 1.00237, 0.86284
Dipole moment mu (Debye): 18.6091
Isotropic polarizability alpha (Bohr^3): 84.91
HOMO energy (Hartree): -0.1487
LUMO energy (Hartree): -0.0435
HOMO-LUMO gap (Hartree): 0.1052
Electronic spatial extent r2 (Bohr^2): 1382.0698
Zero-point vibrational energy (Hartree): 0.169941
Internal energy at 0 K (Hartree): -440.221677
Internal energy at 298.15 K (Hartree): -440.211674
Enthalpy at 298.15 K (Hartree): -440.21073
Free energy at 298.15 K (Hartree): -440.257035
Heat capacity at 298.15 K (cal/mol K): 36.194
Atomization energy at 0 K (kcal/mol): -1835.4782577071
Atomization energy at 298.15 K (kcal/mol): -1846.9761051141
Atomization enthalpy at 298.15 K (kcal/mol): -1858.238009137
Atomization free energy at 298.15 K (kcal/mol): -1701.161211275