Molecule SMILES: [NH3+]C1CC([N-]C1=O)C#N
Rotational constants A, B, C (GHz): 3.04424, 1.21084, 1.01201
Dipole moment mu (Debye): 6.6578
Isotropic polarizability alpha (Bohr^3): 69.98
HOMO energy (Hartree): -0.2673
LUMO energy (Hartree): 0.0031
HOMO-LUMO gap (Hartree): 0.2703
Electronic spatial extent r2 (Bohr^2): 1168.4311
Zero-point vibrational energy (Hartree): 0.126805
Internal energy at 0 K (Hartree): -434.094162
Internal energy at 298.15 K (Hartree): -434.086116
Enthalpy at 298.15 K (Hartree): -434.085172
Free energy at 298.15 K (Hartree): -434.127025
Heat capacity at 298.15 K (cal/mol K): 30.298
Atomization energy at 0 K (kcal/mol): -1595.271577561
Atomization energy at 298.15 K (kcal/mol): -1604.4426215961
Atomization enthalpy at 298.15 K (kcal/mol): -1613.3325415991
Atomization free energy at 298.15 K (kcal/mol): -1485.7706295521