Molecule SMILES: CC1OC2C3OC3CC12
Rotational constants A, B, C (GHz): 2.69927, 1.69483, 1.56749
Dipole moment mu (Debye): 2.8969
Isotropic polarizability alpha (Bohr^3): 73.32
HOMO energy (Hartree): -0.2425
LUMO energy (Hartree): 0.0664
HOMO-LUMO gap (Hartree): 0.3089
Electronic spatial extent r2 (Bohr^2): 961.1773
Zero-point vibrational energy (Hartree): 0.160689
Internal energy at 0 K (Hartree): -423.002359
Internal energy at 298.15 K (Hartree): -422.99504
Enthalpy at 298.15 K (Hartree): -422.994096
Free energy at 298.15 K (Hartree): -423.033862
Heat capacity at 298.15 K (cal/mol K): 29.421
Atomization energy at 0 K (kcal/mol): -1846.8010301031
Atomization energy at 298.15 K (kcal/mol): -1859.095186431
Atomization enthalpy at 298.15 K (kcal/mol): -1869.764094449
Atomization free energy at 298.15 K (kcal/mol): -1717.0585242811