Molecule SMILES: [NH3+]C(CC#N)CC([O-])=O
Rotational constants A, B, C (GHz): 4.52365, 0.74651, 0.67285
Dipole moment mu (Debye): 3.6479
Isotropic polarizability alpha (Bohr^3): 69.76
HOMO energy (Hartree): -0.2621
LUMO energy (Hartree): 0.0015
HOMO-LUMO gap (Hartree): 0.2636
Electronic spatial extent r2 (Bohr^2): 1573.2277
Zero-point vibrational energy (Hartree): 0.136214
Internal energy at 0 K (Hartree): -455.197428
Internal energy at 298.15 K (Hartree): -455.188245
Enthalpy at 298.15 K (Hartree): -455.187301
Free energy at 298.15 K (Hartree): -455.232206
Heat capacity at 298.15 K (cal/mol K): 32.866
Atomization energy at 0 K (kcal/mol): -1672.0002405361
Atomization energy at 298.15 K (kcal/mol): -1681.3463595821
Atomization enthalpy at 298.15 K (kcal/mol): -1690.8292755901
Atomization free energy at 298.15 K (kcal/mol): -1557.0675746231