Molecule SMILES: C1OC11C=CC2CCC12
Rotational constants A, B, C (GHz): 3.22447, 1.50907, 1.21395
Dipole moment mu (Debye): 1.9489
Isotropic polarizability alpha (Bohr^3): 80.92
HOMO energy (Hartree): -0.241
LUMO energy (Hartree): 0.008
HOMO-LUMO gap (Hartree): 0.249
Electronic spatial extent r2 (Bohr^2): 1060.9474
Zero-point vibrational energy (Hartree): 0.160748
Internal energy at 0 K (Hartree): -385.870718
Internal energy at 298.15 K (Hartree): -385.863342
Enthalpy at 298.15 K (Hartree): -385.862398
Free energy at 298.15 K (Hartree): -385.902686
Heat capacity at 298.15 K (cal/mol K): 29.513
Atomization energy at 0 K (kcal/mol): -1900.8709705971
Atomization energy at 298.15 K (kcal/mol): -1913.1299864211
Atomization enthalpy at 298.15 K (kcal/mol): -1923.798894439
Atomization free energy at 298.15 K (kcal/mol): -1771.6762801321