Molecule SMILES: C#CC1CCCCCO1
Rotational constants A, B, C (GHz): 2.97318, 1.17775, 0.908
Dipole moment mu (Debye): 1.6528
Isotropic polarizability alpha (Bohr^3): 84.98
HOMO energy (Hartree): -0.2482
LUMO energy (Hartree): 0.0421
HOMO-LUMO gap (Hartree): 0.2903
Electronic spatial extent r2 (Bohr^2): 1320.5601
Zero-point vibrational energy (Hartree): 0.183088
Internal energy at 0 K (Hartree): -387.058073
Internal energy at 298.15 K (Hartree): -387.049124
Enthalpy at 298.15 K (Hartree): -387.04818
Free energy at 298.15 K (Hartree): -387.091828
Heat capacity at 298.15 K (cal/mol K): 34.393
Atomization energy at 0 K (kcal/mol): -2018.095299378
Atomization energy at 298.15 K (kcal/mol): -2031.1443490331
Atomization enthalpy at 298.15 K (kcal/mol): -2042.999249061
Atomization free energy at 298.15 K (kcal/mol): -1876.6510057241