Molecule SMILES: CC1(CC([NH3+])C1)C([O-])=O
Rotational constants A, B, C (GHz): 2.83849, 1.22677, 1.003
Dipole moment mu (Debye): 16.105
Isotropic polarizability alpha (Bohr^3): 80
HOMO energy (Hartree): -0.1557
LUMO energy (Hartree): -0.0357
HOMO-LUMO gap (Hartree): 0.1199
Electronic spatial extent r2 (Bohr^2): 1233.9041
Zero-point vibrational energy (Hartree): 0.17017
Internal energy at 0 K (Hartree): -440.234059
Internal energy at 298.15 K (Hartree): -440.224437
Enthalpy at 298.15 K (Hartree): -440.223492
Free energy at 298.15 K (Hartree): -440.268795
Heat capacity at 298.15 K (cal/mol K): 35.657
Atomization energy at 0 K (kcal/mol): -1843.2480741451
Atomization energy at 298.15 K (kcal/mol): -1854.9850024811
Atomization enthalpy at 298.15 K (kcal/mol): -1866.246278995
Atomization free energy at 298.15 K (kcal/mol): -1708.5407171151