Molecule SMILES: C#CC1CNC(=N1)C#C
Rotational constants A, B, C (GHz): 4.4618, 0.97724, 0.84547
Dipole moment mu (Debye): 2.9398
Isotropic polarizability alpha (Bohr^3): 82.29
HOMO energy (Hartree): -0.2328
LUMO energy (Hartree): -0.0295
HOMO-LUMO gap (Hartree): 0.2033
Electronic spatial extent r2 (Bohr^2): 1313.993
Zero-point vibrational energy (Hartree): 0.111923
Internal energy at 0 K (Hartree): -379.606992
Internal energy at 298.15 K (Hartree): -379.598604
Enthalpy at 298.15 K (Hartree): -379.597659
Free energy at 298.15 K (Hartree): -379.640145
Heat capacity at 298.15 K (cal/mol K): 31.361
Atomization energy at 0 K (kcal/mol): -1575.190662052
Atomization energy at 298.15 K (kcal/mol): -1583.2598002831
Atomization enthalpy at 298.15 K (kcal/mol): -1591.556096772
Atomization free energy at 298.15 K (kcal/mol): -1473.1213031301