Molecule SMILES: CN1N=NC(=N)NC1=N
Rotational constants A, B, C (GHz): 3.29412, 1.50288, 1.03874
Dipole moment mu (Debye): 1.9569
Isotropic polarizability alpha (Bohr^3): 76.18
HOMO energy (Hartree): -0.2539
LUMO energy (Hartree): -0.0707
HOMO-LUMO gap (Hartree): 0.1832
Electronic spatial extent r2 (Bohr^2): 1086.0405
Zero-point vibrational energy (Hartree): 0.114329
Internal energy at 0 K (Hartree): -446.290616
Internal energy at 298.15 K (Hartree): -446.282659
Enthalpy at 298.15 K (Hartree): -446.281715
Free energy at 298.15 K (Hartree): -446.323431
Heat capacity at 298.15 K (cal/mol K): 29.333
Atomization energy at 0 K (kcal/mol): -1409.068949464
Atomization energy at 298.15 K (kcal/mol): -1417.406034038
Atomization enthalpy at 298.15 K (kcal/mol): -1425.702958036
Atomization free energy at 298.15 K (kcal/mol): -1305.555064824