Molecule SMILES: CC1OCC(O)C11CC1
Rotational constants A, B, C (GHz): 2.00208, 1.69666, 1.40864
Dipole moment mu (Debye): 1.6365
Isotropic polarizability alpha (Bohr^3): 78.3
HOMO energy (Hartree): -0.2401
LUMO energy (Hartree): 0.0713
HOMO-LUMO gap (Hartree): 0.3113
Electronic spatial extent r2 (Bohr^2): 1081.5217
Zero-point vibrational energy (Hartree): 0.182135
Internal energy at 0 K (Hartree): -424.216266
Internal energy at 298.15 K (Hartree): -424.207247
Enthalpy at 298.15 K (Hartree): -424.206302
Free energy at 298.15 K (Hartree): -424.249741
Heat capacity at 298.15 K (cal/mol K): 34.734
Atomization energy at 0 K (kcal/mol): -1980.6869778521
Atomization energy at 298.15 K (kcal/mol): -1993.6914743681
Atomization enthalpy at 298.15 K (kcal/mol): -2005.545746887
Atomization free energy at 298.15 K (kcal/mol): -1838.810958006