Molecule SMILES: CCOCC#CC1CC1
Rotational constants A, B, C (GHz): 5.58516, 0.49162, 0.46878
Dipole moment mu (Debye): 0.761
Isotropic polarizability alpha (Bohr^3): 92.48
HOMO energy (Hartree): -0.2374
LUMO energy (Hartree): 0.0388
HOMO-LUMO gap (Hartree): 0.2762
Electronic spatial extent r2 (Bohr^2): 2404.404
Zero-point vibrational energy (Hartree): 0.180347
Internal energy at 0 K (Hartree): -387.04085
Internal energy at 298.15 K (Hartree): -387.030305
Enthalpy at 298.15 K (Hartree): -387.029361
Free energy at 298.15 K (Hartree): -387.078891
Heat capacity at 298.15 K (cal/mol K): 36.528
Atomization energy at 0 K (kcal/mol): -2007.287711871
Atomization energy at 298.15 K (kcal/mol): -2019.335257162
Atomization enthalpy at 298.15 K (kcal/mol): -2031.19015719
Atomization free energy at 298.15 K (kcal/mol): -1868.532921791