Molecule SMILES: OC1COC1CC1CO1
Rotational constants A, B, C (GHz): 3.67584, 0.9009, 0.79627
Dipole moment mu (Debye): 3.0031
Isotropic polarizability alpha (Bohr^3): 72.26
HOMO energy (Hartree): -0.248
LUMO energy (Hartree): 0.0584
HOMO-LUMO gap (Hartree): 0.3065
Electronic spatial extent r2 (Bohr^2): 1451.109
Zero-point vibrational energy (Hartree): 0.157824
Internal energy at 0 K (Hartree): -460.109224
Internal energy at 298.15 K (Hartree): -460.100023
Enthalpy at 298.15 K (Hartree): -460.099078
Free energy at 298.15 K (Hartree): -460.14461
Heat capacity at 298.15 K (cal/mol K): 32.698
Atomization energy at 0 K (kcal/mol): -1777.1839266251
Atomization energy at 298.15 K (kcal/mol): -1788.2964835061
Atomization enthalpy at 298.15 K (kcal/mol): -1798.964764015
Atomization free energy at 298.15 K (kcal/mol): -1649.622014578