Molecule SMILES: CC(C)C(C[NH3+])C([O-])=O
Rotational constants A, B, C (GHz): 1.96952, 1.34084, 0.87963
Dipole moment mu (Debye): 5.9524
Isotropic polarizability alpha (Bohr^3): 78.51
HOMO energy (Hartree): -0.2475
LUMO energy (Hartree): 0.0269
HOMO-LUMO gap (Hartree): 0.2744
Electronic spatial extent r2 (Bohr^2): 1381.3976
Zero-point vibrational energy (Hartree): 0.193941
Internal energy at 0 K (Hartree): -441.527698
Internal energy at 298.15 K (Hartree): -441.51752
Enthalpy at 298.15 K (Hartree): -441.516576
Free energy at 298.15 K (Hartree): -441.562747
Heat capacity at 298.15 K (cal/mol K): 37.986
Atomization energy at 0 K (kcal/mol): -2027.1665694821
Atomization energy at 298.15 K (kcal/mol): -2040.3317083021
Atomization enthalpy at 298.15 K (kcal/mol): -2052.779604335
Atomization free energy at 298.15 K (kcal/mol): -1879.2846609971