Molecule SMILES: CC1=CN=NOC1=N
Rotational constants A, B, C (GHz): 3.41256, 2.31072, 1.38945
Dipole moment mu (Debye): 2.6271
Isotropic polarizability alpha (Bohr^3): 65.42
HOMO energy (Hartree): -0.2602
LUMO energy (Hartree): -0.0928
HOMO-LUMO gap (Hartree): 0.1675
Electronic spatial extent r2 (Bohr^2): 826.3724
Zero-point vibrational energy (Hartree): 0.094693
Internal energy at 0 K (Hartree): -394.745897
Internal energy at 298.15 K (Hartree): -394.738844
Enthalpy at 298.15 K (Hartree): -394.737899
Free energy at 298.15 K (Hartree): -394.77721
Heat capacity at 298.15 K (cal/mol K): 25.727
Atomization energy at 0 K (kcal/mol): -1280.922826538
Atomization energy at 298.15 K (kcal/mol): -1288.050701269
Atomization enthalpy at 298.15 K (kcal/mol): -1295.1616332571
Atomization free energy at 298.15 K (kcal/mol): -1192.9473197561