Molecule SMILES: OC12CCC1OCCC2
Rotational constants A, B, C (GHz): 2.4415, 1.7005, 1.29783
Dipole moment mu (Debye): 1.9689
Isotropic polarizability alpha (Bohr^3): 77.96
HOMO energy (Hartree): -0.2398
LUMO energy (Hartree): 0.0757
HOMO-LUMO gap (Hartree): 0.3155
Electronic spatial extent r2 (Bohr^2): 1063.5577
Zero-point vibrational energy (Hartree): 0.183898
Internal energy at 0 K (Hartree): -424.223805
Internal energy at 298.15 K (Hartree): -424.215716
Enthalpy at 298.15 K (Hartree): -424.214771
Free energy at 298.15 K (Hartree): -424.255869
Heat capacity at 298.15 K (cal/mol K): 32.886
Atomization energy at 0 K (kcal/mol): -1985.4177682031
Atomization energy at 298.15 K (kcal/mol): -1999.0058480891
Atomization enthalpy at 298.15 K (kcal/mol): -2010.860120608
Atomization free energy at 298.15 K (kcal/mol): -1842.656333158