Molecule SMILES: NC1=CC(=N)OC(O)=C1
Rotational constants A, B, C (GHz): 2.07175, 1.78623, 0.95981
Dipole moment mu (Debye): 3.4142
Isotropic polarizability alpha (Bohr^3): 76.49
HOMO energy (Hartree): -0.1871
LUMO energy (Hartree): -0.0106
HOMO-LUMO gap (Hartree): 0.1765
Electronic spatial extent r2 (Bohr^2): 1146.3512
Zero-point vibrational energy (Hartree): 0.113458
Internal energy at 0 K (Hartree): -453.991392
Internal energy at 298.15 K (Hartree): -453.983455
Enthalpy at 298.15 K (Hartree): -453.982511
Free energy at 298.15 K (Hartree): -454.023523
Heat capacity at 298.15 K (cal/mol K): 31.214
Atomization energy at 0 K (kcal/mol): -1543.053416126
Atomization energy at 298.15 K (kcal/mol): -1551.404305898
Atomization enthalpy at 298.15 K (kcal/mol): -1559.701229896
Atomization free energy at 298.15 K (kcal/mol): -1439.830695662