Molecule SMILES: C#CC1CC2C=CCC12
Rotational constants A, B, C (GHz): 2.59993, 1.57552, 1.28864
Dipole moment mu (Debye): 0.6445
Isotropic polarizability alpha (Bohr^3): 85.16
HOMO energy (Hartree): -0.2337
LUMO energy (Hartree): 0.0266
HOMO-LUMO gap (Hartree): 0.2602
Electronic spatial extent r2 (Bohr^2): 1057.5237
Zero-point vibrational energy (Hartree): 0.160339
Internal energy at 0 K (Hartree): -348.722703
Internal energy at 298.15 K (Hartree): -348.714862
Enthalpy at 298.15 K (Hartree): -348.713917
Free energy at 298.15 K (Hartree): -348.755459
Heat capacity at 298.15 K (cal/mol K): 31.101
Atomization energy at 0 K (kcal/mol): -1944.6660787251
Atomization energy at 298.15 K (kcal/mol): -1956.6339303731
Atomization enthalpy at 298.15 K (kcal/mol): -1967.302210882
Atomization free energy at 298.15 K (kcal/mol): -1816.221889024