Molecule SMILES: CN1C=CC(=NO)C1=N
Rotational constants A, B, C (GHz): 3.59139, 1.23247, 0.92304
Dipole moment mu (Debye): 2.0426
Isotropic polarizability alpha (Bohr^3): 81.54
HOMO energy (Hartree): -0.197
LUMO energy (Hartree): -0.058
HOMO-LUMO gap (Hartree): 0.1389
Electronic spatial extent r2 (Bohr^2): 1212.7501
Zero-point vibrational energy (Hartree): 0.124633
Internal energy at 0 K (Hartree): -434.048541
Internal energy at 298.15 K (Hartree): -434.039846
Enthalpy at 298.15 K (Hartree): -434.038902
Free energy at 298.15 K (Hartree): -434.082661
Heat capacity at 298.15 K (cal/mol K): 31.284
Atomization energy at 0 K (kcal/mol): -1566.643989472
Atomization energy at 298.15 K (kcal/mol): -1575.407780166
Atomization enthalpy at 298.15 K (kcal/mol): -1584.297700169
Atomization free energy at 298.15 K (kcal/mol): -1457.931820276