Molecule SMILES: N=C1NC(=NC=N1)C#C
Rotational constants A, B, C (GHz): 3.72274, 1.29888, 0.96291
Dipole moment mu (Debye): 3.2868
Isotropic polarizability alpha (Bohr^3): 78.14
HOMO energy (Hartree): -0.2376
LUMO energy (Hartree): -0.0837
HOMO-LUMO gap (Hartree): 0.1539
Electronic spatial extent r2 (Bohr^2): 1123.559
Zero-point vibrational energy (Hartree): 0.091301
Internal energy at 0 K (Hartree): -411.794851
Internal energy at 298.15 K (Hartree): -411.787551
Enthalpy at 298.15 K (Hartree): -411.786607
Free energy at 298.15 K (Hartree): -411.826895
Heat capacity at 298.15 K (cal/mol K): 27.216
Atomization energy at 0 K (kcal/mol): -1395.865532595
Atomization energy at 298.15 K (kcal/mol): -1402.839040112
Atomization enthalpy at 298.15 K (kcal/mol): -1409.9499721
Atomization free energy at 298.15 K (kcal/mol): -1305.855014126