Molecule SMILES: C#CC1C2NC2C1C#C
Rotational constants A, B, C (GHz): 1.94601, 1.91427, 1.18854
Dipole moment mu (Debye): 2.3469
Isotropic polarizability alpha (Bohr^3): 80.24
HOMO energy (Hartree): -0.2354
LUMO energy (Hartree): 0.0331
HOMO-LUMO gap (Hartree): 0.2685
Electronic spatial extent r2 (Bohr^2): 1062.4017
Zero-point vibrational energy (Hartree): 0.122562
Internal energy at 0 K (Hartree): -363.487165
Internal energy at 298.15 K (Hartree): -363.478834
Enthalpy at 298.15 K (Hartree): -363.47789
Free energy at 298.15 K (Hartree): -363.520053
Heat capacity at 298.15 K (cal/mol K): 31.986
Atomization energy at 0 K (kcal/mol): -1648.602312453
Atomization energy at 298.15 K (kcal/mol): -1657.5963989501
Atomization enthalpy at 298.15 K (kcal/mol): -1666.486318953
Atomization free energy at 298.15 K (kcal/mol): -1539.9892896791