Molecule SMILES: OC1COC2COC2C1
Rotational constants A, B, C (GHz): 2.57788, 1.69603, 1.44569
Dipole moment mu (Debye): 2.8945
Isotropic polarizability alpha (Bohr^3): 70.59
HOMO energy (Hartree): -0.2453
LUMO energy (Hartree): 0.0768
HOMO-LUMO gap (Hartree): 0.3222
Electronic spatial extent r2 (Bohr^2): 984.9069
Zero-point vibrational energy (Hartree): 0.161183
Internal energy at 0 K (Hartree): -460.143825
Internal energy at 298.15 K (Hartree): -460.136256
Enthalpy at 298.15 K (Hartree): -460.135312
Free energy at 298.15 K (Hartree): -460.175716
Heat capacity at 298.15 K (cal/mol K): 30.074
Atomization energy at 0 K (kcal/mol): -1798.8963655341
Atomization energy at 298.15 K (kcal/mol): -1811.033017103
Atomization enthalpy at 298.15 K (kcal/mol): -1821.701925121
Atomization free energy at 298.15 K (kcal/mol): -1669.141309532