Molecule SMILES: C1CC1OC2COC2
Rotational constants A, B, C (GHz): 5.86053, 1.13751, 1.02817
Dipole moment mu (Debye): 2.1332
Isotropic polarizability alpha (Bohr^3): 68.22
HOMO energy (Hartree): -0.2454
LUMO energy (Hartree): 0.0746
HOMO-LUMO gap (Hartree): 0.32
Electronic spatial extent r2 (Bohr^2): 1154.0329
Zero-point vibrational energy (Hartree): 0.153135
Internal energy at 0 K (Hartree): -384.885082
Internal energy at 298.15 K (Hartree): -384.877158
Enthalpy at 298.15 K (Hartree): -384.876214
Free energy at 298.15 K (Hartree): -384.918537
Heat capacity at 298.15 K (cal/mol K): 28.563
Atomization energy at 0 K (kcal/mol): -1677.0567080581
Atomization energy at 298.15 K (kcal/mol): -1688.082041188
Atomization enthalpy at 298.15 K (kcal/mol): -1698.15858071
Atomization free energy at 298.15 K (kcal/mol): -1557.666218209