Molecule SMILES: CC1OC2CC3OC3C12
Rotational constants A, B, C (GHz): 2.78721, 1.78615, 1.4068
Dipole moment mu (Debye): 2.6539
Isotropic polarizability alpha (Bohr^3): 73.95
HOMO energy (Hartree): -0.2361
LUMO energy (Hartree): 0.0788
HOMO-LUMO gap (Hartree): 0.3149
Electronic spatial extent r2 (Bohr^2): 980.4142
Zero-point vibrational energy (Hartree): 0.160407
Internal energy at 0 K (Hartree): -423.004387
Internal energy at 298.15 K (Hartree): -422.996962
Enthalpy at 298.15 K (Hartree): -422.996017
Free energy at 298.15 K (Hartree): -423.036082
Heat capacity at 298.15 K (cal/mol K): 29.588
Atomization energy at 0 K (kcal/mol): -1848.0736183551
Atomization energy at 298.15 K (kcal/mol): -1860.3012587291
Atomization enthalpy at 298.15 K (kcal/mol): -1870.969539238
Atomization free energy at 298.15 K (kcal/mol): -1718.4515942611