Molecule SMILES: CCc1cc(n[nH]1)C#C
Rotational constants A, B, C (GHz): 5.2885, 0.86292, 0.79027
Dipole moment mu (Debye): 3.3415
Isotropic polarizability alpha (Bohr^3): 85.86
HOMO energy (Hartree): -0.2269
LUMO energy (Hartree): -0.0018
HOMO-LUMO gap (Hartree): 0.2251
Electronic spatial extent r2 (Bohr^2): 1457.8448
Zero-point vibrational energy (Hartree): 0.136341
Internal energy at 0 K (Hartree): -380.870685
Internal energy at 298.15 K (Hartree): -380.861898
Enthalpy at 298.15 K (Hartree): -380.860954
Free energy at 298.15 K (Hartree): -380.904976
Heat capacity at 298.15 K (cal/mol K): 32.286
Atomization energy at 0 K (kcal/mol): -1740.317772875
Atomization energy at 298.15 K (kcal/mol): -1749.9136405031
Atomization enthalpy at 298.15 K (kcal/mol): -1759.396556511
Atomization free energy at 298.15 K (kcal/mol): -1625.591557423