Molecule SMILES: CN1C=NC(=N)C(N)=C1
Rotational constants A, B, C (GHz): 3.1994, 1.40948, 0.98536
Dipole moment mu (Debye): 5.4131
Isotropic polarizability alpha (Bohr^3): 84.67
HOMO energy (Hartree): -0.1823
LUMO energy (Hartree): -0.0001
HOMO-LUMO gap (Hartree): 0.1822
Electronic spatial extent r2 (Bohr^2): 1169.0896
Zero-point vibrational energy (Hartree): 0.138768
Internal energy at 0 K (Hartree): -414.22729
Internal energy at 298.15 K (Hartree): -414.219033
Enthalpy at 298.15 K (Hartree): -414.218089
Free energy at 298.15 K (Hartree): -414.260005
Heat capacity at 298.15 K (cal/mol K): 31.514
Atomization energy at 0 K (kcal/mol): -1666.539657218
Atomization energy at 298.15 K (kcal/mol): -1676.466849598
Atomization enthalpy at 298.15 K (kcal/mol): -1685.949765606
Atomization free energy at 298.15 K (kcal/mol): -1550.208273744