Molecule SMILES: N=C1N=NNC=C1C#C
Rotational constants A, B, C (GHz): 3.18524, 1.49748, 1.0186
Dipole moment mu (Debye): 4.8599
Isotropic polarizability alpha (Bohr^3): 80.7
HOMO energy (Hartree): -0.2233
LUMO energy (Hartree): -0.0715
HOMO-LUMO gap (Hartree): 0.1518
Electronic spatial extent r2 (Bohr^2): 1066.4778
Zero-point vibrational energy (Hartree): 0.08979
Internal energy at 0 K (Hartree): -411.727444
Internal energy at 298.15 K (Hartree): -411.719874
Enthalpy at 298.15 K (Hartree): -411.71893
Free energy at 298.15 K (Hartree): -411.759873
Heat capacity at 298.15 K (cal/mol K): 28.333
Atomization energy at 0 K (kcal/mol): -1353.567033432
Atomization energy at 298.15 K (kcal/mol): -1360.371113519
Atomization enthalpy at 298.15 K (kcal/mol): -1367.482045507
Atomization free energy at 298.15 K (kcal/mol): -1263.798105928