Molecule SMILES: CC([NH3+])(CC#N)C([O-])=O
Rotational constants A, B, C (GHz): 3.0922, 1.06978, 0.97685
Dipole moment mu (Debye): 2.2953
Isotropic polarizability alpha (Bohr^3): 68.1
HOMO energy (Hartree): -0.2707
LUMO energy (Hartree): -0.0021
HOMO-LUMO gap (Hartree): 0.2686
Electronic spatial extent r2 (Bohr^2): 1227.9562
Zero-point vibrational energy (Hartree): 0.135022
Internal energy at 0 K (Hartree): -455.198896
Internal energy at 298.15 K (Hartree): -455.189394
Enthalpy at 298.15 K (Hartree): -455.18845
Free energy at 298.15 K (Hartree): -455.233453
Heat capacity at 298.15 K (cal/mol K): 34.409
Atomization energy at 0 K (kcal/mol): -1672.921423748
Atomization energy at 298.15 K (kcal/mol): -1682.0673674231
Atomization enthalpy at 298.15 K (kcal/mol): -1691.5502834311
Atomization free energy at 298.15 K (kcal/mol): -1557.8500783461