Molecule SMILES: [NH3+]CC(CC([O-])=O)C#N
Rotational constants A, B, C (GHz): 2.18108, 1.16323, 0.79335
Dipole moment mu (Debye): 6.5731
Isotropic polarizability alpha (Bohr^3): 69.6
HOMO energy (Hartree): -0.2573
LUMO energy (Hartree): 0.0095
HOMO-LUMO gap (Hartree): 0.2668
Electronic spatial extent r2 (Bohr^2): 1369.5667
Zero-point vibrational energy (Hartree): 0.13652
Internal energy at 0 K (Hartree): -455.19061
Internal energy at 298.15 K (Hartree): -455.181373
Enthalpy at 298.15 K (Hartree): -455.180428
Free energy at 298.15 K (Hartree): -455.225456
Heat capacity at 298.15 K (cal/mol K): 32.791
Atomization energy at 0 K (kcal/mol): -1667.7218841741
Atomization energy at 298.15 K (kcal/mol): -1677.0341177341
Atomization enthalpy at 298.15 K (kcal/mol): -1686.5164062331
Atomization free energy at 298.15 K (kcal/mol): -1552.8318888731