Molecule SMILES: CN=C1NN=NC(N)=C1
Rotational constants A, B, C (GHz): 4.05577, 1.15302, 0.90335
Dipole moment mu (Debye): 1.4429
Isotropic polarizability alpha (Bohr^3): 81.55
HOMO energy (Hartree): -0.2048
LUMO energy (Hartree): -0.0564
HOMO-LUMO gap (Hartree): 0.1484
Electronic spatial extent r2 (Bohr^2): 1247.272
Zero-point vibrational energy (Hartree): 0.125372
Internal energy at 0 K (Hartree): -430.229433
Internal energy at 298.15 K (Hartree): -430.2211
Enthalpy at 298.15 K (Hartree): -430.220156
Free energy at 298.15 K (Hartree): -430.26217
Heat capacity at 298.15 K (cal/mol K): 31.349
Atomization energy at 0 K (kcal/mol): -1519.280237661
Atomization energy at 298.15 K (kcal/mol): -1528.270559104
Atomization enthalpy at 298.15 K (kcal/mol): -1537.160479107
Atomization free energy at 298.15 K (kcal/mol): -1409.340033352