Molecule SMILES: CC1C2OC3CC3OC12
Rotational constants A, B, C (GHz): 3.07382, 1.51775, 1.43324
Dipole moment mu (Debye): 1.3001
Isotropic polarizability alpha (Bohr^3): 74.68
HOMO energy (Hartree): -0.2371
LUMO energy (Hartree): 0.0782
HOMO-LUMO gap (Hartree): 0.3153
Electronic spatial extent r2 (Bohr^2): 1009.3659
Zero-point vibrational energy (Hartree): 0.159619
Internal energy at 0 K (Hartree): -422.979627
Internal energy at 298.15 K (Hartree): -422.971924
Enthalpy at 298.15 K (Hartree): -422.97098
Free energy at 298.15 K (Hartree): -423.011702
Heat capacity at 298.15 K (cal/mol K): 30.491
Atomization energy at 0 K (kcal/mol): -1832.5364955151
Atomization energy at 298.15 K (kcal/mol): -1844.589688387
Atomization enthalpy at 298.15 K (kcal/mol): -1855.258596405
Atomization free energy at 298.15 K (kcal/mol): -1703.152924841