Molecule SMILES: OC1CCC2COCC12
Rotational constants A, B, C (GHz): 2.68, 1.57418, 1.25965
Dipole moment mu (Debye): 3.0221
Isotropic polarizability alpha (Bohr^3): 76.83
HOMO energy (Hartree): -0.2363
LUMO energy (Hartree): 0.0617
HOMO-LUMO gap (Hartree): 0.298
Electronic spatial extent r2 (Bohr^2): 1072.5068
Zero-point vibrational energy (Hartree): 0.185829
Internal energy at 0 K (Hartree): -424.241495
Internal energy at 298.15 K (Hartree): -424.233561
Enthalpy at 298.15 K (Hartree): -424.232617
Free energy at 298.15 K (Hartree): -424.274146
Heat capacity at 298.15 K (cal/mol K): 31.367
Atomization energy at 0 K (kcal/mol): -1996.5184024131
Atomization energy at 298.15 K (kcal/mol): -2010.203746194
Atomization enthalpy at 298.15 K (kcal/mol): -2022.058646222
Atomization free energy at 298.15 K (kcal/mol): -1854.1253151511