Molecule SMILES: [NH3+]CC[N-]C(=O)C#N
Rotational constants A, B, C (GHz): 4.93343, 1.18928, 1.00895
Dipole moment mu (Debye): 8.1474
Isotropic polarizability alpha (Bohr^3): 66.24
HOMO energy (Hartree): -0.2603
LUMO energy (Hartree): -0.0319
HOMO-LUMO gap (Hartree): 0.2284
Electronic spatial extent r2 (Bohr^2): 1115.8548
Zero-point vibrational energy (Hartree): 0.119422
Internal energy at 0 K (Hartree): -395.991667
Internal energy at 298.15 K (Hartree): -395.983619
Enthalpy at 298.15 K (Hartree): -395.982675
Free energy at 298.15 K (Hartree): -396.024645
Heat capacity at 298.15 K (cal/mol K): 28.516
Atomization energy at 0 K (kcal/mol): -1434.803093554
Atomization energy at 298.15 K (kcal/mol): -1443.083702318
Atomization enthalpy at 298.15 K (kcal/mol): -1451.381253825
Atomization free energy at 298.15 K (kcal/mol): -1334.5014274851