Molecule SMILES: CNC1=NNC(=N)C=N1
Rotational constants A, B, C (GHz): 4.98502, 1.074, 0.88955
Dipole moment mu (Debye): 2.6805
Isotropic polarizability alpha (Bohr^3): 80.04
HOMO energy (Hartree): -0.1916
LUMO energy (Hartree): -0.0659
HOMO-LUMO gap (Hartree): 0.1257
Electronic spatial extent r2 (Bohr^2): 1266.5119
Zero-point vibrational energy (Hartree): 0.126412
Internal energy at 0 K (Hartree): -430.250958
Internal energy at 298.15 K (Hartree): -430.242655
Enthalpy at 298.15 K (Hartree): -430.241711
Free energy at 298.15 K (Hartree): -430.284041
Heat capacity at 298.15 K (cal/mol K): 30.638
Atomization energy at 0 K (kcal/mol): -1532.787368886
Atomization energy at 298.15 K (kcal/mol): -1541.796515599
Atomization enthalpy at 298.15 K (kcal/mol): -1550.686435602
Atomization free energy at 298.15 K (kcal/mol): -1423.064282691