Molecule SMILES: [O-]C(=O)C1CN1C=[NH2+]
Rotational constants A, B, C (GHz): 3.81259, 2.08815, 1.54287
Dipole moment mu (Debye): 2.7387
Isotropic polarizability alpha (Bohr^3): 57.04
HOMO energy (Hartree): -0.2624
LUMO energy (Hartree): -0.0006
HOMO-LUMO gap (Hartree): 0.2618
Electronic spatial extent r2 (Bohr^2): 795.2477
Zero-point vibrational energy (Hartree): 0.109069
Internal energy at 0 K (Hartree): -415.86883
Internal energy at 298.15 K (Hartree): -415.862249
Enthalpy at 298.15 K (Hartree): -415.861305
Free energy at 298.15 K (Hartree): -415.899466
Heat capacity at 298.15 K (cal/mol K): 25.226
Atomization energy at 0 K (kcal/mol): -1369.9927090161
Atomization energy at 298.15 K (kcal/mol): -1378.305320739
Atomization enthalpy at 298.15 K (kcal/mol): -1386.009876241
Atomization free energy at 298.15 K (kcal/mol): -1274.958981002