Molecule SMILES: [NH3+]CC1=C([O-])C(O)=NO1
Rotational constants A, B, C (GHz): 3.05005, 0.94772, 0.72581
Dipole moment mu (Debye): 1.4579
Isotropic polarizability alpha (Bohr^3): 70.19
HOMO energy (Hartree): -0.249
LUMO energy (Hartree): -0.1039
HOMO-LUMO gap (Hartree): 0.1451
Electronic spatial extent r2 (Bohr^2): 1497.2862
Zero-point vibrational energy (Hartree): 0.107635
Internal energy at 0 K (Hartree): -491.051692
Internal energy at 298.15 K (Hartree): -491.041078
Enthalpy at 298.15 K (Hartree): -491.040133
Free energy at 298.15 K (Hartree): -491.088744
Heat capacity at 298.15 K (cal/mol K): 35.75
Atomization energy at 0 K (kcal/mol): -1444.2163560631
Atomization energy at 298.15 K (kcal/mol): -1450.8867767331
Atomization enthalpy at 298.15 K (kcal/mol): -1459.1830732221
Atomization free energy at 298.15 K (kcal/mol): -1343.8255837161