Molecule SMILES: CC1=NC=NC(=N)N1
Rotational constants A, B, C (GHz): 4.0096, 1.97392, 1.33373
Dipole moment mu (Debye): 3.3353
Isotropic polarizability alpha (Bohr^3): 67.61
HOMO energy (Hartree): -0.2314
LUMO energy (Hartree): -0.0535
HOMO-LUMO gap (Hartree): 0.1779
Electronic spatial extent r2 (Bohr^2): 874.2036
Zero-point vibrational energy (Hartree): 0.109913
Internal energy at 0 K (Hartree): -374.958329
Internal energy at 298.15 K (Hartree): -374.951364
Enthalpy at 298.15 K (Hartree): -374.95042
Free energy at 298.15 K (Hartree): -374.990005
Heat capacity at 298.15 K (cal/mol K): 25.223
Atomization energy at 0 K (kcal/mol): -1401.954879931
Atomization energy at 298.15 K (kcal/mol): -1410.026528198
Atomization enthalpy at 298.15 K (kcal/mol): -1417.7310837
Atomization free energy at 298.15 K (kcal/mol): -1307.469594783