Molecule SMILES: CC1=NNC(=N)C(=N)N1
Rotational constants A, B, C (GHz): 3.16643, 1.43705, 0.99459
Dipole moment mu (Debye): 3.2891
Isotropic polarizability alpha (Bohr^3): 78.75
HOMO energy (Hartree): -0.2116
LUMO energy (Hartree): -0.0234
HOMO-LUMO gap (Hartree): 0.1881
Electronic spatial extent r2 (Bohr^2): 1144.7801
Zero-point vibrational energy (Hartree): 0.126872
Internal energy at 0 K (Hartree): -430.270917
Internal energy at 298.15 K (Hartree): -430.262785
Enthalpy at 298.15 K (Hartree): -430.261841
Free energy at 298.15 K (Hartree): -430.303664
Heat capacity at 298.15 K (cal/mol K): 30.743
Atomization energy at 0 K (kcal/mol): -1545.311821017
Atomization energy at 298.15 K (kcal/mol): -1554.428271769
Atomization enthalpy at 298.15 K (kcal/mol): -1563.318191772
Atomization free energy at 298.15 K (kcal/mol): -1435.377891798