Molecule SMILES: CCc1ccc(o1)C#C
Rotational constants A, B, C (GHz): 3.65808, 1.02112, 0.8369
Dipole moment mu (Debye): 1.1617
Isotropic polarizability alpha (Bohr^3): 89.3
HOMO energy (Hartree): -0.2076
LUMO energy (Hartree): -0.0164
HOMO-LUMO gap (Hartree): 0.1911
Electronic spatial extent r2 (Bohr^2): 1378.7978
Zero-point vibrational energy (Hartree): 0.135007
Internal energy at 0 K (Hartree): -384.700891
Internal energy at 298.15 K (Hartree): -384.692177
Enthalpy at 298.15 K (Hartree): -384.691233
Free energy at 298.15 K (Hartree): -384.734755
Heat capacity at 298.15 K (cal/mol K): 32.283
Atomization energy at 0 K (kcal/mol): -1794.6456195681
Atomization energy at 298.15 K (kcal/mol): -1804.2879228621
Atomization enthalpy at 298.15 K (kcal/mol): -1813.77083887
Atomization free energy at 298.15 K (kcal/mol): -1680.0116479391