Molecule SMILES: C#Cc1nnc(o1)C#C
Rotational constants A, B, C (GHz): 5.87597, 0.99997, 0.85454
Dipole moment mu (Debye): 3.3744
Isotropic polarizability alpha (Bohr^3): 80.42
HOMO energy (Hartree): -0.26
LUMO energy (Hartree): -0.071
HOMO-LUMO gap (Hartree): 0.189
Electronic spatial extent r2 (Bohr^2): 1230.1082
Zero-point vibrational energy (Hartree): 0.064244
Internal energy at 0 K (Hartree): -414.344585
Internal energy at 298.15 K (Hartree): -414.337131
Enthalpy at 298.15 K (Hartree): -414.336187
Free energy at 298.15 K (Hartree): -414.376717
Heat capacity at 298.15 K (cal/mol K): 27.178
Atomization energy at 0 K (kcal/mol): -1274.537294954
Atomization energy at 298.15 K (kcal/mol): -1279.637688106
Atomization enthalpy at 298.15 K (kcal/mol): -1285.562628084
Atomization free energy at 298.15 K (kcal/mol): -1198.313149215