Molecule SMILES: [NH3+]CC1=C([O-])C(O)=NN1
Rotational constants A, B, C (GHz): 3.03603, 1.33527, 0.95128
Dipole moment mu (Debye): 5.8435
Isotropic polarizability alpha (Bohr^3): 67.96
HOMO energy (Hartree): -0.1925
LUMO energy (Hartree): 0.0273
HOMO-LUMO gap (Hartree): 0.2198
Electronic spatial extent r2 (Bohr^2): 1175.832
Zero-point vibrational energy (Hartree): 0.126044
Internal energy at 0 K (Hartree): -471.209154
Internal energy at 298.15 K (Hartree): -471.200398
Enthalpy at 298.15 K (Hartree): -471.199454
Free energy at 298.15 K (Hartree): -471.242409
Heat capacity at 298.15 K (cal/mol K): 32.363
Atomization energy at 0 K (kcal/mol): -1530.7542397261
Atomization energy at 298.15 K (kcal/mol): -1539.4791248621
Atomization enthalpy at 298.15 K (kcal/mol): -1548.3690448651
Atomization free energy at 298.15 K (kcal/mol): -1421.2432515731