Molecule SMILES: C#Cc1ncc(o1)C#N
Rotational constants A, B, C (GHz): 5.45738, 0.99982, 0.84501
Dipole moment mu (Debye): 3.219
Isotropic polarizability alpha (Bohr^3): 79.08
HOMO energy (Hartree): -0.2634
LUMO energy (Hartree): -0.0812
HOMO-LUMO gap (Hartree): 0.1822
Electronic spatial extent r2 (Bohr^2): 1228.9859
Zero-point vibrational energy (Hartree): 0.066127
Internal energy at 0 K (Hartree): -414.413102
Internal energy at 298.15 K (Hartree): -414.405891
Enthalpy at 298.15 K (Hartree): -414.404946
Free energy at 298.15 K (Hartree): -414.445127
Heat capacity at 298.15 K (cal/mol K): 25.974
Atomization energy at 0 K (kcal/mol): -1317.532329107
Atomization energy at 298.15 K (kcal/mol): -1322.7852069461
Atomization enthalpy at 298.15 K (kcal/mol): -1328.709519415
Atomization free energy at 298.15 K (kcal/mol): -1241.241039905