Molecule SMILES: C1C2CCC3OCOC123
Rotational constants A, B, C (GHz): 2.74701, 1.85624, 1.3414
Dipole moment mu (Debye): 1.4647
Isotropic polarizability alpha (Bohr^3): 73.81
HOMO energy (Hartree): -0.2385
LUMO energy (Hartree): 0.0793
HOMO-LUMO gap (Hartree): 0.3177
Electronic spatial extent r2 (Bohr^2): 985.0386
Zero-point vibrational energy (Hartree): 0.16186
Internal energy at 0 K (Hartree): -423.021813
Internal energy at 298.15 K (Hartree): -423.014689
Enthalpy at 298.15 K (Hartree): -423.013745
Free energy at 298.15 K (Hartree): -423.053449
Heat capacity at 298.15 K (cal/mol K): 28.622
Atomization energy at 0 K (kcal/mol): -1859.0085901891
Atomization energy at 298.15 K (kcal/mol): -1871.425110772
Atomization enthalpy at 298.15 K (kcal/mol): -1882.09401879
Atomization free energy at 298.15 K (kcal/mol): -1729.3495430641