Molecule SMILES: [NH3+]CCC[N-]C(=O)C#N
Rotational constants A, B, C (GHz): 3.28003, 0.93427, 0.79788
Dipole moment mu (Debye): 7.947
Isotropic polarizability alpha (Bohr^3): 77.62
HOMO energy (Hartree): -0.2609
LUMO energy (Hartree): -0.0312
HOMO-LUMO gap (Hartree): 0.2297
Electronic spatial extent r2 (Bohr^2): 1431.6915
Zero-point vibrational energy (Hartree): 0.148233
Internal energy at 0 K (Hartree): -435.278235
Internal energy at 298.15 K (Hartree): -435.269057
Enthalpy at 298.15 K (Hartree): -435.268113
Free energy at 298.15 K (Hartree): -435.312786
Heat capacity at 298.15 K (cal/mol K): 33.193
Atomization energy at 0 K (kcal/mol): -1710.436421804
Atomization energy at 298.15 K (kcal/mol): -1720.674231139
Atomization enthalpy at 298.15 K (kcal/mol): -1730.7501431521
Atomization free energy at 298.15 K (kcal/mol): -1588.6237472151