Molecule SMILES: C1CC2OCOC3C1C23
Rotational constants A, B, C (GHz): 2.47748, 2.08808, 1.64505
Dipole moment mu (Debye): 1.8015
Isotropic polarizability alpha (Bohr^3): 72.22
HOMO energy (Hartree): -0.2301
LUMO energy (Hartree): 0.0692
HOMO-LUMO gap (Hartree): 0.2992
Electronic spatial extent r2 (Bohr^2): 903.4207
Zero-point vibrational energy (Hartree): 0.163348
Internal energy at 0 K (Hartree): -423.014328
Internal energy at 298.15 K (Hartree): -423.00765
Enthalpy at 298.15 K (Hartree): -423.006705
Free energy at 298.15 K (Hartree): -423.045257
Heat capacity at 298.15 K (cal/mol K): 27.639
Atomization energy at 0 K (kcal/mol): -1854.311685324
Atomization energy at 298.15 K (kcal/mol): -1867.008074921
Atomization enthalpy at 298.15 K (kcal/mol): -1877.67635543
Atomization free energy at 298.15 K (kcal/mol): -1724.208989336