Molecule SMILES: CC1=NC(=N)N=CN1
Rotational constants A, B, C (GHz): 3.96597, 1.97723, 1.33039
Dipole moment mu (Debye): 7.065
Isotropic polarizability alpha (Bohr^3): 68.21
HOMO energy (Hartree): -0.2269
LUMO energy (Hartree): -0.0302
HOMO-LUMO gap (Hartree): 0.1968
Electronic spatial extent r2 (Bohr^2): 877.4398
Zero-point vibrational energy (Hartree): 0.109309
Internal energy at 0 K (Hartree): -374.945155
Internal energy at 298.15 K (Hartree): -374.938037
Enthalpy at 298.15 K (Hartree): -374.937092
Free energy at 298.15 K (Hartree): -374.977083
Heat capacity at 298.15 K (cal/mol K): 25.801
Atomization energy at 0 K (kcal/mol): -1393.688076365
Atomization energy at 298.15 K (kcal/mol): -1401.663715755
Atomization enthalpy at 298.15 K (kcal/mol): -1409.367643748
Atomization free energy at 298.15 K (kcal/mol): -1299.360923485