Molecule SMILES: CC(C[NH3+])(C#N)C([O-])=O
Rotational constants A, B, C (GHz): 1.69549, 0.739, 0.54196
Dipole moment mu (Debye): 4.7677
Isotropic polarizability alpha (Bohr^3): 72.57
HOMO energy (Hartree): -0.2316
LUMO energy (Hartree): -0.0534
HOMO-LUMO gap (Hartree): 0.1783
Electronic spatial extent r2 (Bohr^2): 2016.5618
Zero-point vibrational energy (Hartree): 0.127162
Internal energy at 0 K (Hartree): -455.207491
Internal energy at 298.15 K (Hartree): -455.193159
Enthalpy at 298.15 K (Hartree): -455.192215
Free energy at 298.15 K (Hartree): -455.254375
Heat capacity at 298.15 K (cal/mol K): 42.035
Atomization energy at 0 K (kcal/mol): -1678.3148636031
Atomization energy at 298.15 K (kcal/mol): -1684.4299388081
Atomization enthalpy at 298.15 K (kcal/mol): -1693.912854816
Atomization free energy at 298.15 K (kcal/mol): -1570.9788216441