Molecule SMILES: C1CC2C1OC21COC1
Rotational constants A, B, C (GHz): 3.84747, 1.27879, 1.17006
Dipole moment mu (Debye): 2.5331
Isotropic polarizability alpha (Bohr^3): 74.37
HOMO energy (Hartree): -0.2452
LUMO energy (Hartree): 0.0643
HOMO-LUMO gap (Hartree): 0.3096
Electronic spatial extent r2 (Bohr^2): 1104.0723
Zero-point vibrational energy (Hartree): 0.159829
Internal energy at 0 K (Hartree): -422.968489
Internal energy at 298.15 K (Hartree): -422.96086
Enthalpy at 298.15 K (Hartree): -422.959916
Free energy at 298.15 K (Hartree): -423.001077
Heat capacity at 298.15 K (cal/mol K): 29.396
Atomization energy at 0 K (kcal/mol): -1825.547300273
Atomization energy at 298.15 K (kcal/mol): -1837.6469288111
Atomization enthalpy at 298.15 K (kcal/mol): -1848.3158368291
Atomization free energy at 298.15 K (kcal/mol): -1696.485641716