Molecule SMILES: NC1=C(N)C(=N)N=NO1
Rotational constants A, B, C (GHz): 2.38492, 1.90406, 1.06409
Dipole moment mu (Debye): 2.9699
Isotropic polarizability alpha (Bohr^3): 75.36
HOMO energy (Hartree): -0.1983
LUMO energy (Hartree): -0.0727
HOMO-LUMO gap (Hartree): 0.1257
Electronic spatial extent r2 (Bohr^2): 1037.073
Zero-point vibrational energy (Hartree): 0.100415
Internal energy at 0 K (Hartree): -466.142266
Internal energy at 298.15 K (Hartree): -466.133788
Enthalpy at 298.15 K (Hartree): -466.132844
Free energy at 298.15 K (Hartree): -466.175192
Heat capacity at 298.15 K (cal/mol K): 31.356
Atomization energy at 0 K (kcal/mol): -1328.248927809
Atomization energy at 298.15 K (kcal/mol): -1335.37052745
Atomization enthalpy at 298.15 K (kcal/mol): -1343.074455443
Atomization free energy at 298.15 K (kcal/mol): -1231.542260801