Molecule SMILES: NC1=CC=C(O)C(=N)O1
Rotational constants A, B, C (GHz): 3.26801, 1.41749, 0.98969
Dipole moment mu (Debye): 4.1387
Isotropic polarizability alpha (Bohr^3): 77.42
HOMO energy (Hartree): -0.1792
LUMO energy (Hartree): -0.0225
HOMO-LUMO gap (Hartree): 0.1568
Electronic spatial extent r2 (Bohr^2): 1118.8994
Zero-point vibrational energy (Hartree): 0.113976
Internal energy at 0 K (Hartree): -453.987986
Internal energy at 298.15 K (Hartree): -453.980222
Enthalpy at 298.15 K (Hartree): -453.979278
Free energy at 298.15 K (Hartree): -454.019918
Heat capacity at 298.15 K (cal/mol K): 30.502
Atomization energy at 0 K (kcal/mol): -1540.916120472
Atomization energy at 298.15 K (kcal/mol): -1549.375569301
Atomization enthalpy at 298.15 K (kcal/mol): -1557.672493299
Atomization free energy at 298.15 K (kcal/mol): -1437.568525717