Molecule SMILES: N=C1N=CNN=C1C#C
Rotational constants A, B, C (GHz): 3.15671, 1.56199, 1.04494
Dipole moment mu (Debye): 4.0252
Isotropic polarizability alpha (Bohr^3): 79.04
HOMO energy (Hartree): -0.2296
LUMO energy (Hartree): -0.065
HOMO-LUMO gap (Hartree): 0.1646
Electronic spatial extent r2 (Bohr^2): 1047.5775
Zero-point vibrational energy (Hartree): 0.090693
Internal energy at 0 K (Hartree): -411.757513
Internal energy at 298.15 K (Hartree): -411.750082
Enthalpy at 298.15 K (Hartree): -411.749138
Free energy at 298.15 K (Hartree): -411.789739
Heat capacity at 298.15 K (cal/mol K): 27.828
Atomization energy at 0 K (kcal/mol): -1372.435601553
Atomization energy at 298.15 K (kcal/mol): -1379.326905391
Atomization enthalpy at 298.15 K (kcal/mol): -1386.437837379
Atomization free energy at 298.15 K (kcal/mol): -1282.539289722