Molecule SMILES: COC12CC(C1)OC2
Rotational constants A, B, C (GHz): 4.14193, 1.73113, 1.60014
Dipole moment mu (Debye): 1.4736
Isotropic polarizability alpha (Bohr^3): 67.06
HOMO energy (Hartree): -0.24
LUMO energy (Hartree): 0.0768
HOMO-LUMO gap (Hartree): 0.3168
Electronic spatial extent r2 (Bohr^2): 873.2853
Zero-point vibrational energy (Hartree): 0.154611
Internal energy at 0 K (Hartree): -384.903601
Internal energy at 298.15 K (Hartree): -384.896447
Enthalpy at 298.15 K (Hartree): -384.895503
Free energy at 298.15 K (Hartree): -384.93497
Heat capacity at 298.15 K (cal/mol K): 27.813
Atomization energy at 0 K (kcal/mol): -1688.677547229
Atomization energy at 298.15 K (kcal/mol): -1700.186062289
Atomization enthalpy at 298.15 K (kcal/mol): -1710.262601811
Atomization free energy at 298.15 K (kcal/mol): -1567.9780736061