Molecule SMILES: OC1CC2COC2C1O
Rotational constants A, B, C (GHz): 2.24161, 1.91564, 1.47787
Dipole moment mu (Debye): 2.1843
Isotropic polarizability alpha (Bohr^3): 69.24
HOMO energy (Hartree): -0.2525
LUMO energy (Hartree): 0.0508
HOMO-LUMO gap (Hartree): 0.3034
Electronic spatial extent r2 (Bohr^2): 967.6534
Zero-point vibrational energy (Hartree): 0.161709
Internal energy at 0 K (Hartree): -460.153564
Internal energy at 298.15 K (Hartree): -460.146032
Enthalpy at 298.15 K (Hartree): -460.145088
Free energy at 298.15 K (Hartree): -460.185388
Heat capacity at 298.15 K (cal/mol K): 30.336
Atomization energy at 0 K (kcal/mol): -1805.0076756851
Atomization energy at 298.15 K (kcal/mol): -1817.167545087
Atomization enthalpy at 298.15 K (kcal/mol): -1827.836453105
Atomization free energy at 298.15 K (kcal/mol): -1675.2105765801