Molecule SMILES: COC12CC1C1COC21
Rotational constants A, B, C (GHz): 3.45095, 1.33813, 1.19207
Dipole moment mu (Debye): 0.8022
Isotropic polarizability alpha (Bohr^3): 74.75
HOMO energy (Hartree): -0.2362
LUMO energy (Hartree): 0.0662
HOMO-LUMO gap (Hartree): 0.3024
Electronic spatial extent r2 (Bohr^2): 1102.8663
Zero-point vibrational energy (Hartree): 0.158968
Internal energy at 0 K (Hartree): -422.946387
Internal energy at 298.15 K (Hartree): -422.938403
Enthalpy at 298.15 K (Hartree): -422.937459
Free energy at 298.15 K (Hartree): -422.978974
Heat capacity at 298.15 K (cal/mol K): 30.839
Atomization energy at 0 K (kcal/mol): -1811.6780963551
Atomization energy at 298.15 K (kcal/mol): -1823.5549591981
Atomization enthalpy at 298.15 K (kcal/mol): -1834.223867216
Atomization free energy at 298.15 K (kcal/mol): -1682.6158102891