Molecule SMILES: C1C2CCOC1C1OC21
Rotational constants A, B, C (GHz): 2.83603, 1.84871, 1.6061
Dipole moment mu (Debye): 1.7366
Isotropic polarizability alpha (Bohr^3): 72.18
HOMO energy (Hartree): -0.2399
LUMO energy (Hartree): 0.083
HOMO-LUMO gap (Hartree): 0.3229
Electronic spatial extent r2 (Bohr^2): 910.2587
Zero-point vibrational energy (Hartree): 0.163328
Internal energy at 0 K (Hartree): -423.017933
Internal energy at 298.15 K (Hartree): -423.011481
Enthalpy at 298.15 K (Hartree): -423.010537
Free energy at 298.15 K (Hartree): -423.048341
Heat capacity at 298.15 K (cal/mol K): 27.554
Atomization energy at 0 K (kcal/mol): -1856.5738552691
Atomization energy at 298.15 K (kcal/mol): -1869.4120619
Atomization enthalpy at 298.15 K (kcal/mol): -1880.080969918
Atomization free energy at 298.15 K (kcal/mol): -1726.144227092