Molecule SMILES: C1OC2CCCCC2=C1
Rotational constants A, B, C (GHz): 3.03462, 1.47144, 1.11148
Dipole moment mu (Debye): 1.7558
Isotropic polarizability alpha (Bohr^3): 84.29
HOMO energy (Hartree): -0.2207
LUMO energy (Hartree): 0.0221
HOMO-LUMO gap (Hartree): 0.2429
Electronic spatial extent r2 (Bohr^2): 1145.1935
Zero-point vibrational energy (Hartree): 0.185551
Internal energy at 0 K (Hartree): -387.113312
Internal energy at 298.15 K (Hartree): -387.105415
Enthalpy at 298.15 K (Hartree): -387.104471
Free energy at 298.15 K (Hartree): -387.146433
Heat capacity at 298.15 K (cal/mol K): 30.761
Atomization energy at 0 K (kcal/mol): -2052.7582690291
Atomization energy at 298.15 K (kcal/mol): -2066.4674581521
Atomization enthalpy at 298.15 K (kcal/mol): -2078.32235818
Atomization free energy at 298.15 K (kcal/mol): -1910.9161346691