Molecule SMILES: Cc1cc(n[nH]1)C#C
Rotational constants A, B, C (GHz): 7.09715, 1.27808, 1.0904
Dipole moment mu (Debye): 3.3017
Isotropic polarizability alpha (Bohr^3): 74.07
HOMO energy (Hartree): -0.2271
LUMO energy (Hartree): -0.0025
HOMO-LUMO gap (Hartree): 0.2246
Electronic spatial extent r2 (Bohr^2): 1042.5916
Zero-point vibrational energy (Hartree): 0.107638
Internal energy at 0 K (Hartree): -341.58293
Internal energy at 298.15 K (Hartree): -341.575382
Enthalpy at 298.15 K (Hartree): -341.574438
Free energy at 298.15 K (Hartree): -341.614989
Heat capacity at 298.15 K (cal/mol K): 27.507
Atomization energy at 0 K (kcal/mol): -1463.939591442
Atomization energy at 298.15 K (kcal/mol): -1471.64665698
Atomization enthalpy at 298.15 K (kcal/mol): -1479.351212482
Atomization free energy at 298.15 K (kcal/mol): -1370.310856079