Molecule SMILES: NC1=CC(=N)C=C(O)O1
Rotational constants A, B, C (GHz): 2.04413, 1.81627, 0.96279
Dipole moment mu (Debye): 5.1798
Isotropic polarizability alpha (Bohr^3): 75
HOMO energy (Hartree): -0.2017
LUMO energy (Hartree): 0.003
HOMO-LUMO gap (Hartree): 0.2046
Electronic spatial extent r2 (Bohr^2): 1144.1669
Zero-point vibrational energy (Hartree): 0.113825
Internal energy at 0 K (Hartree): -453.979277
Internal energy at 298.15 K (Hartree): -453.971292
Enthalpy at 298.15 K (Hartree): -453.970348
Free energy at 298.15 K (Hartree): -454.011514
Heat capacity at 298.15 K (cal/mol K): 30.843
Atomization energy at 0 K (kcal/mol): -1535.4511445911
Atomization energy at 298.15 K (kcal/mol): -1543.7719139311
Atomization enthalpy at 298.15 K (kcal/mol): -1552.068837929
Atomization free energy at 298.15 K (kcal/mol): -1432.294940081