Molecule SMILES: Cn1c(ncn1)C#C
Rotational constants A, B, C (GHz): 3.83693, 2.01799, 1.3336
Dipole moment mu (Debye): 3.1613
Isotropic polarizability alpha (Bohr^3): 69.09
HOMO energy (Hartree): -0.2495
LUMO energy (Hartree): -0.0338
HOMO-LUMO gap (Hartree): 0.2157
Electronic spatial extent r2 (Bohr^2): 857.9861
Zero-point vibrational energy (Hartree): 0.096499
Internal energy at 0 K (Hartree): -357.636972
Internal energy at 298.15 K (Hartree): -357.629788
Enthalpy at 298.15 K (Hartree): -357.628843
Free energy at 298.15 K (Hartree): -357.668699
Heat capacity at 298.15 K (cal/mol K): 25.498
Atomization energy at 0 K (kcal/mol): -1349.247261476
Atomization energy at 298.15 K (kcal/mol): -1356.293560037
Atomization enthalpy at 298.15 K (kcal/mol): -1363.404492025
Atomization free energy at 298.15 K (kcal/mol): -1261.787567092