Molecule SMILES: C[NH2+]C(CC#N)C([O-])=O
Rotational constants A, B, C (GHz): 2.43144, 1.14408, 0.81489
Dipole moment mu (Debye): 3.1018
Isotropic polarizability alpha (Bohr^3): 68.89
HOMO energy (Hartree): -0.261
LUMO energy (Hartree): -0.003
HOMO-LUMO gap (Hartree): 0.258
Electronic spatial extent r2 (Bohr^2): 1344.5962
Zero-point vibrational energy (Hartree): 0.135566
Internal energy at 0 K (Hartree): -455.186374
Internal energy at 298.15 K (Hartree): -455.176876
Enthalpy at 298.15 K (Hartree): -455.175932
Free energy at 298.15 K (Hartree): -455.221755
Heat capacity at 298.15 K (cal/mol K): 33.149
Atomization energy at 0 K (kcal/mol): -1665.06375605
Atomization energy at 298.15 K (kcal/mol): -1674.2122097611
Atomization enthalpy at 298.15 K (kcal/mol): -1683.695125769
Atomization free energy at 298.15 K (kcal/mol): -1550.509478064