Molecule SMILES: CC([NH3+])C[N-]C(=O)C#N
Rotational constants A, B, C (GHz): 3.60349, 0.76238, 0.64894
Dipole moment mu (Debye): 6.8572
Isotropic polarizability alpha (Bohr^3): 76.6
HOMO energy (Hartree): -0.2676
LUMO energy (Hartree): -0.0404
HOMO-LUMO gap (Hartree): 0.2271
Electronic spatial extent r2 (Bohr^2): 1682.4197
Zero-point vibrational energy (Hartree): 0.147264
Internal energy at 0 K (Hartree): -435.302806
Internal energy at 298.15 K (Hartree): -435.292761
Enthalpy at 298.15 K (Hartree): -435.291817
Free energy at 298.15 K (Hartree): -435.338865
Heat capacity at 298.15 K (cal/mol K): 35.324
Atomization energy at 0 K (kcal/mol): -1725.854945443
Atomization energy at 298.15 K (kcal/mol): -1735.5487044751
Atomization enthalpy at 298.15 K (kcal/mol): -1745.6246164881
Atomization free energy at 298.15 K (kcal/mol): -1604.9885544261