Molecule SMILES: OC1CCCCC1C#C
Rotational constants A, B, C (GHz): 2.00961, 1.5977, 1.17687
Dipole moment mu (Debye): 1.5473
Isotropic polarizability alpha (Bohr^3): 83.01
HOMO energy (Hartree): -0.2528
LUMO energy (Hartree): 0.0458
HOMO-LUMO gap (Hartree): 0.2986
Electronic spatial extent r2 (Bohr^2): 1159.3456
Zero-point vibrational energy (Hartree): 0.183581
Internal energy at 0 K (Hartree): -387.081917
Internal energy at 298.15 K (Hartree): -387.073104
Enthalpy at 298.15 K (Hartree): -387.07216
Free energy at 298.15 K (Hartree): -387.114872
Heat capacity at 298.15 K (cal/mol K): 35.026
Atomization energy at 0 K (kcal/mol): -2033.057623974
Atomization energy at 298.15 K (kcal/mol): -2046.1920148531
Atomization enthalpy at 298.15 K (kcal/mol): -2058.046914881
Atomization free energy at 298.15 K (kcal/mol): -1891.1113231201