Molecule SMILES: C1CC=CC#CC=CC1
Rotational constants A, B, C (GHz): 2.38367, 1.72443, 1.13715
Dipole moment mu (Debye): 1.5225
Isotropic polarizability alpha (Bohr^3): 91.14
HOMO energy (Hartree): -0.2093
LUMO energy (Hartree): -0.0394
HOMO-LUMO gap (Hartree): 0.1699
Electronic spatial extent r2 (Bohr^2): 1097.8565
Zero-point vibrational energy (Hartree): 0.16175
Internal energy at 0 K (Hartree): -348.728084
Internal energy at 298.15 K (Hartree): -348.720215
Enthalpy at 298.15 K (Hartree): -348.71927
Free energy at 298.15 K (Hartree): -348.759953
Heat capacity at 298.15 K (cal/mol K): 31.45
Atomization energy at 0 K (kcal/mol): -1948.0427046541
Atomization energy at 298.15 K (kcal/mol): -1959.9929860501
Atomization enthalpy at 298.15 K (kcal/mol): -1970.661266559
Atomization free energy at 298.15 K (kcal/mol): -1819.0419144701