Molecule SMILES: C1OC11CC=CC2OC12
Rotational constants A, B, C (GHz): 2.91296, 1.66491, 1.3007
Dipole moment mu (Debye): 0.6226
Isotropic polarizability alpha (Bohr^3): 72.71
HOMO energy (Hartree): -0.2459
LUMO energy (Hartree): -0.0047
HOMO-LUMO gap (Hartree): 0.2412
Electronic spatial extent r2 (Bohr^2): 991.2171
Zero-point vibrational energy (Hartree): 0.136707
Internal energy at 0 K (Hartree): -421.795251
Internal energy at 298.15 K (Hartree): -421.788101
Enthalpy at 298.15 K (Hartree): -421.787156
Free energy at 298.15 K (Hartree): -421.826745
Heat capacity at 298.15 K (cal/mol K): 28.51
Atomization energy at 0 K (kcal/mol): -1717.1815160451
Atomization energy at 298.15 K (kcal/mol): -1727.8046159061
Atomization enthalpy at 298.15 K (kcal/mol): -1737.286904405
Atomization free energy at 298.15 K (kcal/mol): -1600.804324414