Molecule SMILES: CN1N=NC(=N)C(C)=N1
Rotational constants A, B, C (GHz): 3.05238, 1.50496, 1.02075
Dipole moment mu (Debye): 3.2518
Isotropic polarizability alpha (Bohr^3): 80.44
HOMO energy (Hartree): -0.2328
LUMO energy (Hartree): -0.0596
HOMO-LUMO gap (Hartree): 0.1732
Electronic spatial extent r2 (Bohr^2): 1134.0212
Zero-point vibrational energy (Hartree): 0.124071
Internal energy at 0 K (Hartree): -430.206734
Internal energy at 298.15 K (Hartree): -430.198243
Enthalpy at 298.15 K (Hartree): -430.197299
Free energy at 298.15 K (Hartree): -430.240297
Heat capacity at 298.15 K (cal/mol K): 30.543
Atomization energy at 0 K (kcal/mol): -1505.03641087
Atomization energy at 298.15 K (kcal/mol): -1513.927585891
Atomization enthalpy at 298.15 K (kcal/mol): -1522.817505894
Atomization free energy at 298.15 K (kcal/mol): -1395.614528995