Molecule SMILES: CC1C2OC3COC3C12
Rotational constants A, B, C (GHz): 2.63829, 1.77855, 1.56218
Dipole moment mu (Debye): 1.3202
Isotropic polarizability alpha (Bohr^3): 73.8
HOMO energy (Hartree): -0.24
LUMO energy (Hartree): 0.066
HOMO-LUMO gap (Hartree): 0.3061
Electronic spatial extent r2 (Bohr^2): 953.4618
Zero-point vibrational energy (Hartree): 0.160542
Internal energy at 0 K (Hartree): -422.987182
Internal energy at 298.15 K (Hartree): -422.97966
Enthalpy at 298.15 K (Hartree): -422.978716
Free energy at 298.15 K (Hartree): -423.019136
Heat capacity at 298.15 K (cal/mol K): 29.537
Atomization energy at 0 K (kcal/mol): -1837.2773260101
Atomization energy at 298.15 K (kcal/mol): -1849.4440980111
Atomization enthalpy at 298.15 K (kcal/mol): -1860.113006029
Atomization free energy at 298.15 K (kcal/mol): -1707.817826747