Molecule SMILES: CC1OC2C1C21COC1
Rotational constants A, B, C (GHz): 4.58311, 1.03656, 1.01211
Dipole moment mu (Debye): 2.3632
Isotropic polarizability alpha (Bohr^3): 75.81
HOMO energy (Hartree): -0.2348
LUMO energy (Hartree): 0.0711
HOMO-LUMO gap (Hartree): 0.3059
Electronic spatial extent r2 (Bohr^2): 1245.9855
Zero-point vibrational energy (Hartree): 0.158596
Internal energy at 0 K (Hartree): -422.954655
Internal energy at 298.15 K (Hartree): -422.946462
Enthalpy at 298.15 K (Hartree): -422.945518
Free energy at 298.15 K (Hartree): -422.987642
Heat capacity at 298.15 K (cal/mol K): 30.932
Atomization energy at 0 K (kcal/mol): -1816.8663407671
Atomization energy at 298.15 K (kcal/mol): -1828.612054229
Atomization enthalpy at 298.15 K (kcal/mol): -1839.280962247
Atomization free energy at 298.15 K (kcal/mol): -1688.055058301