Molecule SMILES: [NH3+]C(CCC#N)C([O-])=O
Rotational constants A, B, C (GHz): 3.7186, 0.7338, 0.6389
Dipole moment mu (Debye): 5.7041
Isotropic polarizability alpha (Bohr^3): 69.28
HOMO energy (Hartree): -0.2654
LUMO energy (Hartree): -0.0015
HOMO-LUMO gap (Hartree): 0.2639
Electronic spatial extent r2 (Bohr^2): 1646.9352
Zero-point vibrational energy (Hartree): 0.135967
Internal energy at 0 K (Hartree): -455.193323
Internal energy at 298.15 K (Hartree): -455.183872
Enthalpy at 298.15 K (Hartree): -455.182927
Free energy at 298.15 K (Hartree): -455.228811
Heat capacity at 298.15 K (cal/mol K): 33.334
Atomization energy at 0 K (kcal/mol): -1669.4243160911
Atomization energy at 298.15 K (kcal/mol): -1678.6022627251
Atomization enthalpy at 298.15 K (kcal/mol): -1688.0845512241
Atomization free energy at 298.15 K (kcal/mol): -1554.9371815681