Molecule SMILES: C1CC2COCC2O1
Rotational constants A, B, C (GHz): 3.7153, 2.06527, 1.5892
Dipole moment mu (Debye): 1.6939
Isotropic polarizability alpha (Bohr^3): 65.84
HOMO energy (Hartree): -0.2426
LUMO energy (Hartree): 0.0737
HOMO-LUMO gap (Hartree): 0.3163
Electronic spatial extent r2 (Bohr^2): 835.4823
Zero-point vibrational energy (Hartree): 0.157316
Internal energy at 0 K (Hartree): -384.949853
Internal energy at 298.15 K (Hartree): -384.94331
Enthalpy at 298.15 K (Hartree): -384.942366
Free energy at 298.15 K (Hartree): -384.980771
Heat capacity at 298.15 K (cal/mol K): 25.48
Atomization energy at 0 K (kcal/mol): -1717.7010934971
Atomization energy at 298.15 K (kcal/mol): -1729.593016556
Atomization enthalpy at 298.15 K (kcal/mol): -1739.669556078
Atomization free energy at 298.15 K (kcal/mol): -1596.718613315