Molecule SMILES: C1OC11CC2COC1C2
Rotational constants A, B, C (GHz): 3.20978, 1.53794, 1.44229
Dipole moment mu (Debye): 1.6442
Isotropic polarizability alpha (Bohr^3): 73.84
HOMO energy (Hartree): -0.2401
LUMO energy (Hartree): 0.0793
HOMO-LUMO gap (Hartree): 0.3194
Electronic spatial extent r2 (Bohr^2): 982.7025
Zero-point vibrational energy (Hartree): 0.161719
Internal energy at 0 K (Hartree): -423.015309
Internal energy at 298.15 K (Hartree): -423.008356
Enthalpy at 298.15 K (Hartree): -423.007412
Free energy at 298.15 K (Hartree): -423.046557
Heat capacity at 298.15 K (cal/mol K): 28.563
Atomization energy at 0 K (kcal/mol): -1854.9272716531
Atomization energy at 298.15 K (kcal/mol): -1867.451096275
Atomization enthalpy at 298.15 K (kcal/mol): -1878.120004293
Atomization free energy at 298.15 K (kcal/mol): -1725.0247510361