Molecule SMILES: COC12CC1COC2
Rotational constants A, B, C (GHz): 4.28946, 1.63946, 1.42253
Dipole moment mu (Debye): 1.2631
Isotropic polarizability alpha (Bohr^3): 67.59
HOMO energy (Hartree): -0.249
LUMO energy (Hartree): 0.0876
HOMO-LUMO gap (Hartree): 0.3366
Electronic spatial extent r2 (Bohr^2): 927.7868
Zero-point vibrational energy (Hartree): 0.154152
Internal energy at 0 K (Hartree): -384.915483
Internal energy at 298.15 K (Hartree): -384.907896
Enthalpy at 298.15 K (Hartree): -384.906952
Free energy at 298.15 K (Hartree): -384.947288
Heat capacity at 298.15 K (cal/mol K): 28.573
Atomization energy at 0 K (kcal/mol): -1696.1336091671
Atomization energy at 298.15 K (kcal/mol): -1707.37041283
Atomization enthalpy at 298.15 K (kcal/mol): -1717.446952352
Atomization free energy at 298.15 K (kcal/mol): -1575.707729468