Molecule SMILES: C1OC11CC=C2COC12
Rotational constants A, B, C (GHz): 3.01866, 1.63554, 1.21214
Dipole moment mu (Debye): 2.4339
Isotropic polarizability alpha (Bohr^3): 73.91
HOMO energy (Hartree): -0.2435
LUMO energy (Hartree): -0.0034
HOMO-LUMO gap (Hartree): 0.2401
Electronic spatial extent r2 (Bohr^2): 1017.4934
Zero-point vibrational energy (Hartree): 0.136429
Internal energy at 0 K (Hartree): -421.762453
Internal energy at 298.15 K (Hartree): -421.75526
Enthalpy at 298.15 K (Hartree): -421.754316
Free energy at 298.15 K (Hartree): -421.794113
Heat capacity at 298.15 K (cal/mol K): 28.244
Atomization energy at 0 K (kcal/mol): -1696.6004758631
Atomization energy at 298.15 K (kcal/mol): -1707.1965928371
Atomization enthalpy at 298.15 K (kcal/mol): -1716.679508845
Atomization free energy at 298.15 K (kcal/mol): -1580.327450726