Molecule SMILES: CC1=CC(O)=NC(=N)O1
Rotational constants A, B, C (GHz): 2.12566, 1.8124, 0.98424
Dipole moment mu (Debye): 3.6356
Isotropic polarizability alpha (Bohr^3): 73.7
HOMO energy (Hartree): -0.2259
LUMO energy (Hartree): -0.045
HOMO-LUMO gap (Hartree): 0.1809
Electronic spatial extent r2 (Bohr^2): 1137.5596
Zero-point vibrational energy (Hartree): 0.113356
Internal energy at 0 K (Hartree): -454.003704
Internal energy at 298.15 K (Hartree): -453.995845
Enthalpy at 298.15 K (Hartree): -453.994901
Free energy at 298.15 K (Hartree): -454.036355
Heat capacity at 298.15 K (cal/mol K): 29.386
Atomization energy at 0 K (kcal/mol): -1550.7793069341
Atomization energy at 298.15 K (kcal/mol): -1559.179142408
Atomization enthalpy at 298.15 K (kcal/mol): -1567.4760664061
Atomization free energy at 298.15 K (kcal/mol): -1447.8828911501