Molecule SMILES: CC1=NC(=N)C=C(O)O1
Rotational constants A, B, C (GHz): 2.02776, 1.87911, 0.98124
Dipole moment mu (Debye): 5.3247
Isotropic polarizability alpha (Bohr^3): 73.48
HOMO energy (Hartree): -0.2208
LUMO energy (Hartree): -0.0246
HOMO-LUMO gap (Hartree): 0.1962
Electronic spatial extent r2 (Bohr^2): 1139.2926
Zero-point vibrational energy (Hartree): 0.112708
Internal energy at 0 K (Hartree): -453.991552
Internal energy at 298.15 K (Hartree): -453.98343
Enthalpy at 298.15 K (Hartree): -453.982486
Free energy at 298.15 K (Hartree): -454.024302
Heat capacity at 298.15 K (cal/mol K): 30.142
Atomization energy at 0 K (kcal/mol): -1543.153817566
Atomization energy at 298.15 K (kcal/mol): -1551.388618173
Atomization enthalpy at 298.15 K (kcal/mol): -1559.685542171
Atomization free energy at 298.15 K (kcal/mol): -1440.319525173