Molecule SMILES: [NH3+]CC(C#N)C([O-])=O
Rotational constants A, B, C (GHz): 8.53976, 0.35784, 0.34407
Dipole moment mu (Debye): 7.0253
Isotropic polarizability alpha (Bohr^3): 62.28
HOMO energy (Hartree): -0.2791
LUMO energy (Hartree): -0.0446
HOMO-LUMO gap (Hartree): 0.2344
Electronic spatial extent r2 (Bohr^2): 2975.3783
Zero-point vibrational energy (Hartree): 0.09901
Internal energy at 0 K (Hartree): -415.913664
Internal energy at 298.15 K (Hartree): -415.900539
Enthalpy at 298.15 K (Hartree): -415.899595
Free energy at 298.15 K (Hartree): -415.96373
Heat capacity at 298.15 K (cal/mol K): 36.4
Atomization energy at 0 K (kcal/mol): -1398.126447522
Atomization energy at 298.15 K (kcal/mol): -1402.3326403491
Atomization enthalpy at 298.15 K (kcal/mol): -1410.037195851
Atomization free energy at 298.15 K (kcal/mol): -1315.2852193781