Molecule SMILES: CNC1=NNN=NC1=N
Rotational constants A, B, C (GHz): 2.86276, 1.56146, 1.01679
Dipole moment mu (Debye): 3.4627
Isotropic polarizability alpha (Bohr^3): 76.44
HOMO energy (Hartree): -0.2157
LUMO energy (Hartree): -0.0454
HOMO-LUMO gap (Hartree): 0.1702
Electronic spatial extent r2 (Bohr^2): 1105.7146
Zero-point vibrational energy (Hartree): 0.114582
Internal energy at 0 K (Hartree): -446.265894
Internal energy at 298.15 K (Hartree): -446.257698
Enthalpy at 298.15 K (Hartree): -446.256754
Free energy at 298.15 K (Hartree): -446.299423
Heat capacity at 298.15 K (cal/mol K): 29.375
Atomization energy at 0 K (kcal/mol): -1393.555671966
Atomization energy at 298.15 K (kcal/mol): -1401.742781889
Atomization enthalpy at 298.15 K (kcal/mol): -1410.039705887
Atomization free energy at 298.15 K (kcal/mol): -1290.489828752