Molecule SMILES: CN1C(=N)OC=NC1=O
Rotational constants A, B, C (GHz): 2.4618, 2.02618, 1.11919
Dipole moment mu (Debye): 3.11
Isotropic polarizability alpha (Bohr^3): 66.02
HOMO energy (Hartree): -0.2667
LUMO energy (Hartree): -0.0574
HOMO-LUMO gap (Hartree): 0.2093
Electronic spatial extent r2 (Bohr^2): 996.6315
Zero-point vibrational energy (Hartree): 0.1024
Internal energy at 0 K (Hartree): -470.065871
Internal energy at 298.15 K (Hartree): -470.058209
Enthalpy at 298.15 K (Hartree): -470.057265
Free energy at 298.15 K (Hartree): -470.098558
Heat capacity at 298.15 K (cal/mol K): 27.592
Atomization energy at 0 K (kcal/mol): -1441.185487593
Atomization energy at 298.15 K (kcal/mol): -1448.819762087
Atomization enthalpy at 298.15 K (kcal/mol): -1456.52369008
Atomization free energy at 298.15 K (kcal/mol): -1344.6890361