Molecule SMILES: N=C1NC=NC(=N1)C#C
Rotational constants A, B, C (GHz): 3.73384, 1.29955, 0.96403
Dipole moment mu (Debye): 2.3025
Isotropic polarizability alpha (Bohr^3): 78.87
HOMO energy (Hartree): -0.2382
LUMO energy (Hartree): -0.0765
HOMO-LUMO gap (Hartree): 0.1617
Electronic spatial extent r2 (Bohr^2): 1124.6446
Zero-point vibrational energy (Hartree): 0.091195
Internal energy at 0 K (Hartree): -411.79445
Internal energy at 298.15 K (Hartree): -411.787148
Enthalpy at 298.15 K (Hartree): -411.786203
Free energy at 298.15 K (Hartree): -411.826453
Heat capacity at 298.15 K (cal/mol K): 27.324
Atomization energy at 0 K (kcal/mol): -1395.613901486
Atomization energy at 298.15 K (kcal/mol): -1402.586153985
Atomization enthalpy at 298.15 K (kcal/mol): -1409.696458464
Atomization free energy at 298.15 K (kcal/mol): -1305.577655148