Molecule SMILES: Cc1cc(n[nH]1)CC#C
Rotational constants A, B, C (GHz): 3.88982, 0.96407, 0.80623
Dipole moment mu (Debye): 2.7936
Isotropic polarizability alpha (Bohr^3): 80.8
HOMO energy (Hartree): -0.2338
LUMO energy (Hartree): 0.0221
HOMO-LUMO gap (Hartree): 0.2559
Electronic spatial extent r2 (Bohr^2): 1408.5915
Zero-point vibrational energy (Hartree): 0.135659
Internal energy at 0 K (Hartree): -380.868573
Internal energy at 298.15 K (Hartree): -380.859503
Enthalpy at 298.15 K (Hartree): -380.858559
Free energy at 298.15 K (Hartree): -380.903772
Heat capacity at 298.15 K (cal/mol K): 32.616
Atomization energy at 0 K (kcal/mol): -1738.9924738671
Atomization energy at 298.15 K (kcal/mol): -1748.4107564481
Atomization enthalpy at 298.15 K (kcal/mol): -1757.893672456
Atomization free energy at 298.15 K (kcal/mol): -1624.8360365871