Molecule SMILES: CC([N-]C(=O)C[NH3+])C#N
Rotational constants A, B, C (GHz): 3.02604, 0.91162, 0.7871
Dipole moment mu (Debye): 6.1108
Isotropic polarizability alpha (Bohr^3): 75.76
HOMO energy (Hartree): -0.2632
LUMO energy (Hartree): 0.0076
HOMO-LUMO gap (Hartree): 0.2708
Electronic spatial extent r2 (Bohr^2): 1492.633
Zero-point vibrational energy (Hartree): 0.147181
Internal energy at 0 K (Hartree): -435.287464
Internal energy at 298.15 K (Hartree): -435.277515
Enthalpy at 298.15 K (Hartree): -435.276571
Free energy at 298.15 K (Hartree): -435.323611
Heat capacity at 298.15 K (cal/mol K): 35.019
Atomization energy at 0 K (kcal/mol): -1716.2277023651
Atomization energy at 298.15 K (kcal/mol): -1725.981702261
Atomization enthalpy at 298.15 K (kcal/mol): -1736.057614274
Atomization free energy at 298.15 K (kcal/mol): -1595.41653214