Molecule SMILES: OC12CC1C1OCC2O1
Rotational constants A, B, C (GHz): 3.05819, 1.74223, 1.61571
Dipole moment mu (Debye): 2.4375
Isotropic polarizability alpha (Bohr^3): 65.5
HOMO energy (Hartree): -0.257
LUMO energy (Hartree): 0.0713
HOMO-LUMO gap (Hartree): 0.3284
Electronic spatial extent r2 (Bohr^2): 888.1676
Zero-point vibrational energy (Hartree): 0.137737
Internal energy at 0 K (Hartree): -458.931461
Internal energy at 298.15 K (Hartree): -458.924797
Enthalpy at 298.15 K (Hartree): -458.923853
Free energy at 298.15 K (Hartree): -458.962069
Heat capacity at 298.15 K (cal/mol K): 27.96
Atomization energy at 0 K (kcal/mol): -1665.9786641721
Atomization energy at 298.15 K (kcal/mol): -1676.906105898
Atomization enthalpy at 298.15 K (kcal/mol): -1686.389021906
Atomization free energy at 298.15 K (kcal/mol): -1548.789475895