Molecule SMILES: CCC1=NC=NC(=N)N1
Rotational constants A, B, C (GHz): 3.90538, 1.15266, 0.89981
Dipole moment mu (Debye): 3.4306
Isotropic polarizability alpha (Bohr^3): 78.96
HOMO energy (Hartree): -0.2303
LUMO energy (Hartree): -0.052
HOMO-LUMO gap (Hartree): 0.1783
Electronic spatial extent r2 (Bohr^2): 1271.7115
Zero-point vibrational energy (Hartree): 0.138469
Internal energy at 0 K (Hartree): -414.246597
Internal energy at 298.15 K (Hartree): -414.238335
Enthalpy at 298.15 K (Hartree): -414.237391
Free energy at 298.15 K (Hartree): -414.280568
Heat capacity at 298.15 K (cal/mol K): 30.08
Atomization energy at 0 K (kcal/mol): -1678.654973481
Atomization energy at 298.15 K (kcal/mol): -1688.579028316
Atomization enthalpy at 298.15 K (kcal/mol): -1698.061944324
Atomization free energy at 298.15 K (kcal/mol): -1563.111741311