Molecule SMILES: OC1CC2CCC12C#C
Rotational constants A, B, C (GHz): 2.09869, 1.63016, 1.23164
Dipole moment mu (Debye): 1.863
Isotropic polarizability alpha (Bohr^3): 81.97
HOMO energy (Hartree): -0.2408
LUMO energy (Hartree): 0.038
HOMO-LUMO gap (Hartree): 0.2788
Electronic spatial extent r2 (Bohr^2): 1105.5353
Zero-point vibrational energy (Hartree): 0.158372
Internal energy at 0 K (Hartree): -385.829361
Internal energy at 298.15 K (Hartree): -385.820711
Enthalpy at 298.15 K (Hartree): -385.819766
Free energy at 298.15 K (Hartree): -385.862478
Heat capacity at 298.15 K (cal/mol K): 33.772
Atomization energy at 0 K (kcal/mol): -1874.9190808841
Atomization energy at 298.15 K (kcal/mol): -1886.3786502421
Atomization enthalpy at 298.15 K (kcal/mol): -1897.046930751
Atomization free energy at 298.15 K (kcal/mol): -1746.4453982601