Molecule SMILES: Cc1nccc(n1)C#C
Rotational constants A, B, C (GHz): 3.51108, 1.25856, 0.93179
Dipole moment mu (Debye): 1.6204
Isotropic polarizability alpha (Bohr^3): 84.75
HOMO energy (Hartree): -0.2511
LUMO energy (Hartree): -0.0605
HOMO-LUMO gap (Hartree): 0.1906
Electronic spatial extent r2 (Bohr^2): 1203.4526
Zero-point vibrational energy (Hartree): 0.112672
Internal energy at 0 K (Hartree): -379.700933
Internal energy at 298.15 K (Hartree): -379.692823
Enthalpy at 298.15 K (Hartree): -379.691879
Free energy at 298.15 K (Hartree): -379.734632
Heat capacity at 298.15 K (cal/mol K): 29.502
Atomization energy at 0 K (kcal/mol): -1634.1394850211
Atomization energy at 298.15 K (kcal/mol): -1642.383070754
Atomization enthalpy at 298.15 K (kcal/mol): -1650.679994752
Atomization free energy at 298.15 K (kcal/mol): -1532.412746013