Molecule SMILES: CC1CCCC(O1)C#C
Rotational constants A, B, C (GHz): 2.27458, 1.41389, 1.115
Dipole moment mu (Debye): 1.2324
Isotropic polarizability alpha (Bohr^3): 83.9
HOMO energy (Hartree): -0.2516
LUMO energy (Hartree): 0.0405
HOMO-LUMO gap (Hartree): 0.2921
Electronic spatial extent r2 (Bohr^2): 1209.9414
Zero-point vibrational energy (Hartree): 0.182513
Internal energy at 0 K (Hartree): -387.074985
Internal energy at 298.15 K (Hartree): -387.066005
Enthalpy at 298.15 K (Hartree): -387.065061
Free energy at 298.15 K (Hartree): -387.108252
Heat capacity at 298.15 K (cal/mol K): 35.062
Atomization energy at 0 K (kcal/mol): -2028.7077315861
Atomization energy at 298.15 K (kcal/mol): -2041.7373284621
Atomization enthalpy at 298.15 K (kcal/mol): -2053.59222849
Atomization free energy at 298.15 K (kcal/mol): -1886.9572135401