Molecule SMILES: CC12OCOC1C1CC21
Rotational constants A, B, C (GHz): 2.39792, 2.02513, 1.53003
Dipole moment mu (Debye): 1.4711
Isotropic polarizability alpha (Bohr^3): 73.46
HOMO energy (Hartree): -0.2524
LUMO energy (Hartree): 0.0828
HOMO-LUMO gap (Hartree): 0.3352
Electronic spatial extent r2 (Bohr^2): 949.4198
Zero-point vibrational energy (Hartree): 0.16013
Internal energy at 0 K (Hartree): -422.999189
Internal energy at 298.15 K (Hartree): -422.991691
Enthalpy at 298.15 K (Hartree): -422.990747
Free energy at 298.15 K (Hartree): -423.030765
Heat capacity at 298.15 K (cal/mol K): 30.082
Atomization energy at 0 K (kcal/mol): -1844.8118265731
Atomization energy at 298.15 K (kcal/mol): -1856.9936587901
Atomization enthalpy at 298.15 K (kcal/mol): -1867.662566808
Atomization free energy at 298.15 K (kcal/mol): -1715.115128908