Molecule SMILES: NC1=CC(OC=N)=NO1
Rotational constants A, B, C (GHz): 7.43505, 0.84217, 0.75875
Dipole moment mu (Debye): 3.8425
Isotropic polarizability alpha (Bohr^3): 69.48
HOMO energy (Hartree): -0.2282
LUMO energy (Hartree): -0.0047
HOMO-LUMO gap (Hartree): 0.2235
Electronic spatial extent r2 (Bohr^2): 1403.893
Zero-point vibrational energy (Hartree): 0.101077
Internal energy at 0 K (Hartree): -469.993231
Internal energy at 298.15 K (Hartree): -469.985065
Enthalpy at 298.15 K (Hartree): -469.98412
Free energy at 298.15 K (Hartree): -470.026685
Heat capacity at 298.15 K (cal/mol K): 29.378
Atomization energy at 0 K (kcal/mol): -1395.603233833
Atomization energy at 298.15 K (kcal/mol): -1402.921243791
Atomization enthalpy at 298.15 K (kcal/mol): -1410.624544275
Atomization free energy at 298.15 K (kcal/mol): -1299.588081743