Molecule SMILES: [NH3+]C1C(C#N)C1C([O-])=O
Rotational constants A, B, C (GHz): 2.25821, 1.42149, 1.24077
Dipole moment mu (Debye): 7.3182
Isotropic polarizability alpha (Bohr^3): 66.58
HOMO energy (Hartree): -0.2666
LUMO energy (Hartree): -0.0102
HOMO-LUMO gap (Hartree): 0.2564
Electronic spatial extent r2 (Bohr^2): 1062.0152
Zero-point vibrational energy (Hartree): 0.113482
Internal energy at 0 K (Hartree): -453.97417
Internal energy at 298.15 K (Hartree): -453.965898
Enthalpy at 298.15 K (Hartree): -453.964954
Free energy at 298.15 K (Hartree): -454.007392
Heat capacity at 298.15 K (cal/mol K): 30.291
Atomization energy at 0 K (kcal/mol): -1532.2464561281
Atomization energy at 298.15 K (kcal/mol): -1540.3871303851
Atomization enthalpy at 298.15 K (kcal/mol): -1548.684054383
Atomization free energy at 298.15 K (kcal/mol): -1429.7083479831