Molecule SMILES: Cc1cc(no1)CC#C
Rotational constants A, B, C (GHz): 4.04783, 0.95851, 0.81481
Dipole moment mu (Debye): 2.8263
Isotropic polarizability alpha (Bohr^3): 77.19
HOMO energy (Hartree): -0.2529
LUMO energy (Hartree): -0.0076
HOMO-LUMO gap (Hartree): 0.2453
Electronic spatial extent r2 (Bohr^2): 1386.099
Zero-point vibrational energy (Hartree): 0.122667
Internal energy at 0 K (Hartree): -400.721993
Internal energy at 298.15 K (Hartree): -400.713235
Enthalpy at 298.15 K (Hartree): -400.712291
Free energy at 298.15 K (Hartree): -400.7564
Heat capacity at 298.15 K (cal/mol K): 31.478
Atomization energy at 0 K (kcal/mol): -1659.2831431421
Atomization energy at 298.15 K (kcal/mol): -1668.0086557871
Atomization enthalpy at 298.15 K (kcal/mol): -1676.89857579
Atomization free energy at 298.15 K (kcal/mol): -1551.3672828671