Molecule SMILES: CN=C1NN=NC=C1
Rotational constants A, B, C (GHz): 5.27396, 1.63455, 1.25771
Dipole moment mu (Debye): 1.0527
Isotropic polarizability alpha (Bohr^3): 70.11
HOMO energy (Hartree): -0.2298
LUMO energy (Hartree): -0.0715
HOMO-LUMO gap (Hartree): 0.1583
Electronic spatial extent r2 (Bohr^2): 916.0568
Zero-point vibrational energy (Hartree): 0.108566
Internal energy at 0 K (Hartree): -374.874939
Internal energy at 298.15 K (Hartree): -374.867988
Enthalpy at 298.15 K (Hartree): -374.867044
Free energy at 298.15 K (Hartree): -374.906179
Heat capacity at 298.15 K (cal/mol K): 25.415
Atomization energy at 0 K (kcal/mol): -1349.626904421
Atomization energy at 298.15 K (kcal/mol): -1357.707337814
Atomization enthalpy at 298.15 K (kcal/mol): -1365.411893316
Atomization free energy at 298.15 K (kcal/mol): -1254.868025349