Molecule SMILES: NCC1=NNC(=N)C=N1
Rotational constants A, B, C (GHz): 4.82544, 1.04427, 0.86683
Dipole moment mu (Debye): 0.4967
Isotropic polarizability alpha (Bohr^3): 77.45
HOMO energy (Hartree): -0.2237
LUMO energy (Hartree): -0.0757
HOMO-LUMO gap (Hartree): 0.148
Electronic spatial extent r2 (Bohr^2): 1285.6387
Zero-point vibrational energy (Hartree): 0.127037
Internal energy at 0 K (Hartree): -430.243476
Internal energy at 298.15 K (Hartree): -430.23534
Enthalpy at 298.15 K (Hartree): -430.234396
Free energy at 298.15 K (Hartree): -430.276615
Heat capacity at 298.15 K (cal/mol K): 30.121
Atomization energy at 0 K (kcal/mol): -1528.092346548
Atomization energy at 298.15 K (kcal/mol): -1537.206287264
Atomization enthalpy at 298.15 K (kcal/mol): -1546.096207267
Atomization free energy at 298.15 K (kcal/mol): -1418.404400857