Molecule SMILES: Cc1ccc(nc1)C#C
Rotational constants A, B, C (GHz): 5.71256, 1.00291, 0.85766
Dipole moment mu (Debye): 2.58
Isotropic polarizability alpha (Bohr^3): 91.36
HOMO energy (Hartree): -0.2365
LUMO energy (Hartree): -0.04
HOMO-LUMO gap (Hartree): 0.1965
Electronic spatial extent r2 (Bohr^2): 1312.5232
Zero-point vibrational energy (Hartree): 0.124617
Internal energy at 0 K (Hartree): -363.647086
Internal energy at 298.15 K (Hartree): -363.638898
Enthalpy at 298.15 K (Hartree): -363.637954
Free energy at 298.15 K (Hartree): -363.68032
Heat capacity at 298.15 K (cal/mol K): 30.426
Atomization energy at 0 K (kcal/mol): -1748.954179242
Atomization energy at 298.15 K (kcal/mol): -1758.037999526
Atomization enthalpy at 298.15 K (kcal/mol): -1766.927919529
Atomization free energy at 298.15 K (kcal/mol): -1640.558274582