Molecule SMILES: CC1=NNC(=N)C(N)=N1
Rotational constants A, B, C (GHz): 3.21028, 1.44695, 1.00358
Dipole moment mu (Debye): 0.7951
Isotropic polarizability alpha (Bohr^3): 79.06
HOMO energy (Hartree): -0.2041
LUMO energy (Hartree): -0.0307
HOMO-LUMO gap (Hartree): 0.1734
Electronic spatial extent r2 (Bohr^2): 1139.1747
Zero-point vibrational energy (Hartree): 0.126391
Internal energy at 0 K (Hartree): -430.283915
Internal energy at 298.15 K (Hartree): -430.275623
Enthalpy at 298.15 K (Hartree): -430.274679
Free energy at 298.15 K (Hartree): -430.316521
Heat capacity at 298.15 K (cal/mol K): 31.513
Atomization energy at 0 K (kcal/mol): -1553.468182999
Atomization energy at 298.15 K (kcal/mol): -1562.484232311
Atomization enthalpy at 298.15 K (kcal/mol): -1571.374152314
Atomization free energy at 298.15 K (kcal/mol): -1443.445775011