Molecule SMILES: CC1C2OC1(C)C1OC21
Rotational constants A, B, C (GHz): 2.56138, 1.76942, 1.47035
Dipole moment mu (Debye): 0.4547
Isotropic polarizability alpha (Bohr^3): 73.4
HOMO energy (Hartree): -0.2369
LUMO energy (Hartree): 0.0724
HOMO-LUMO gap (Hartree): 0.3093
Electronic spatial extent r2 (Bohr^2): 986.3617
Zero-point vibrational energy (Hartree): 0.158705
Internal energy at 0 K (Hartree): -422.97221
Internal energy at 298.15 K (Hartree): -422.964451
Enthalpy at 298.15 K (Hartree): -422.963507
Free energy at 298.15 K (Hartree): -423.003804
Heat capacity at 298.15 K (cal/mol K): 31.474
Atomization energy at 0 K (kcal/mol): -1827.8822612621
Atomization energy at 298.15 K (kcal/mol): -1839.90031363
Atomization enthalpy at 298.15 K (kcal/mol): -1850.569221648
Atomization free energy at 298.15 K (kcal/mol): -1698.196858759