Molecule SMILES: NC(=[NH2+])C(C#C)C([O-])=O
Rotational constants A, B, C (GHz): 3.10902, 0.66362, 0.64104
Dipole moment mu (Debye): 2.1985
Isotropic polarizability alpha (Bohr^3): 74.95
HOMO energy (Hartree): -0.1857
LUMO energy (Hartree): 0.0164
HOMO-LUMO gap (Hartree): 0.2021
Electronic spatial extent r2 (Bohr^2): 1727.4754
Zero-point vibrational energy (Hartree): 0.108729
Internal energy at 0 K (Hartree): -453.981069
Internal energy at 298.15 K (Hartree): -453.970075
Enthalpy at 298.15 K (Hartree): -453.969131
Free energy at 298.15 K (Hartree): -454.020131
Heat capacity at 298.15 K (cal/mol K): 36.719
Atomization energy at 0 K (kcal/mol): -1536.575640719
Atomization energy at 298.15 K (kcal/mol): -1543.0082354781
Atomization enthalpy at 298.15 K (kcal/mol): -1551.305159476
Atomization free energy at 298.15 K (kcal/mol): -1437.702185134