Molecule SMILES: [NH3+]CC(CC#N)C([O-])=O
Rotational constants A, B, C (GHz): 2.54389, 1.11542, 0.86087
Dipole moment mu (Debye): 8.675
Isotropic polarizability alpha (Bohr^3): 69.07
HOMO energy (Hartree): -0.2668
LUMO energy (Hartree): 0.0095
HOMO-LUMO gap (Hartree): 0.2763
Electronic spatial extent r2 (Bohr^2): 1322.545
Zero-point vibrational energy (Hartree): 0.136387
Internal energy at 0 K (Hartree): -455.192915
Internal energy at 298.15 K (Hartree): -455.183707
Enthalpy at 298.15 K (Hartree): -455.182763
Free energy at 298.15 K (Hartree): -455.227682
Heat capacity at 298.15 K (cal/mol K): 32.844
Atomization energy at 0 K (kcal/mol): -1669.1682924191
Atomization energy at 298.15 K (kcal/mol): -1678.4987237401
Atomization enthalpy at 298.15 K (kcal/mol): -1687.9816397481
Atomization free energy at 298.15 K (kcal/mol): -1554.2287239071