Molecule SMILES: COC12CC1C1(C)OC21
Rotational constants A, B, C (GHz): 3.66323, 1.15361, 1.1201
Dipole moment mu (Debye): 0.9245
Isotropic polarizability alpha (Bohr^3): 75.81
HOMO energy (Hartree): -0.2266
LUMO energy (Hartree): 0.0687
HOMO-LUMO gap (Hartree): 0.2952
Electronic spatial extent r2 (Bohr^2): 1194.9709
Zero-point vibrational energy (Hartree): 0.156457
Internal energy at 0 K (Hartree): -422.938853
Internal energy at 298.15 K (Hartree): -422.930046
Enthalpy at 298.15 K (Hartree): -422.929102
Free energy at 298.15 K (Hartree): -422.972126
Heat capacity at 298.15 K (cal/mol K): 33.524
Atomization energy at 0 K (kcal/mol): -1806.9504435491
Atomization energy at 298.15 K (kcal/mol): -1818.310866485
Atomization enthalpy at 298.15 K (kcal/mol): -1828.979774503
Atomization free energy at 298.15 K (kcal/mol): -1678.3186286571