Molecule SMILES: CC1=NC(=N)C(N)=NN1
Rotational constants A, B, C (GHz): 3.27789, 1.43426, 1.00455
Dipole moment mu (Debye): 3.3446
Isotropic polarizability alpha (Bohr^3): 78.78
HOMO energy (Hartree): -0.2021
LUMO energy (Hartree): -0.0143
HOMO-LUMO gap (Hartree): 0.1878
Electronic spatial extent r2 (Bohr^2): 1138.3697
Zero-point vibrational energy (Hartree): 0.126373
Internal energy at 0 K (Hartree): -430.281888
Internal energy at 298.15 K (Hartree): -430.273407
Enthalpy at 298.15 K (Hartree): -430.272463
Free energy at 298.15 K (Hartree): -430.315333
Heat capacity at 298.15 K (cal/mol K): 31.61
Atomization energy at 0 K (kcal/mol): -1552.196222256
Atomization energy at 298.15 K (kcal/mol): -1561.093672367
Atomization enthalpy at 298.15 K (kcal/mol): -1569.98359237
Atomization free energy at 298.15 K (kcal/mol): -1442.700294319