Molecule SMILES: NC1=NC(C[NH3+])=C([O-])O1
Rotational constants A, B, C (GHz): 3.837, 0.86568, 0.70917
Dipole moment mu (Debye): 2.8671
Isotropic polarizability alpha (Bohr^3): 74.88
HOMO energy (Hartree): -0.2258
LUMO energy (Hartree): -0.0549
HOMO-LUMO gap (Hartree): 0.1708
Electronic spatial extent r2 (Bohr^2): 1553.3212
Zero-point vibrational energy (Hartree): 0.121365
Internal energy at 0 K (Hartree): -471.256713
Internal energy at 298.15 K (Hartree): -471.246129
Enthalpy at 298.15 K (Hartree): -471.245185
Free energy at 298.15 K (Hartree): -471.293028
Heat capacity at 298.15 K (cal/mol K): 36.636
Atomization energy at 0 K (kcal/mol): -1560.597940257
Atomization energy at 298.15 K (kcal/mol): -1568.1757389411
Atomization enthalpy at 298.15 K (kcal/mol): -1577.065658944
Atomization free energy at 298.15 K (kcal/mol): -1453.007129644