Molecule SMILES: Cc1ccc(o1)C#C
Rotational constants A, B, C (GHz): 5.84372, 1.38539, 1.12775
Dipole moment mu (Debye): 1.2162
Isotropic polarizability alpha (Bohr^3): 77.65
HOMO energy (Hartree): -0.2078
LUMO energy (Hartree): -0.0163
HOMO-LUMO gap (Hartree): 0.1915
Electronic spatial extent r2 (Bohr^2): 1015.6303
Zero-point vibrational energy (Hartree): 0.10631
Internal energy at 0 K (Hartree): -345.412792
Internal energy at 298.15 K (Hartree): -345.405354
Enthalpy at 298.15 K (Hartree): -345.40441
Free energy at 298.15 K (Hartree): -345.444426
Heat capacity at 298.15 K (cal/mol K): 27.506
Atomization energy at 0 K (kcal/mol): -1518.0515750391
Atomization energy at 298.15 K (kcal/mol): -1525.8282940761
Atomization enthalpy at 298.15 K (kcal/mol): -1533.532849578
Atomization free energy at 298.15 K (kcal/mol): -1424.5163385171