Molecule SMILES: C1CC2C3OCOC2C13
Rotational constants A, B, C (GHz): 3.60401, 1.58002, 1.47461
Dipole moment mu (Debye): 1.6483
Isotropic polarizability alpha (Bohr^3): 73.32
HOMO energy (Hartree): -0.2408
LUMO energy (Hartree): 0.0892
HOMO-LUMO gap (Hartree): 0.33
Electronic spatial extent r2 (Bohr^2): 955.599
Zero-point vibrational energy (Hartree): 0.16345
Internal energy at 0 K (Hartree): -423.009537
Internal energy at 298.15 K (Hartree): -423.0031
Enthalpy at 298.15 K (Hartree): -423.002156
Free energy at 298.15 K (Hartree): -423.03998
Heat capacity at 298.15 K (cal/mol K): 27.203
Atomization energy at 0 K (kcal/mol): -1851.3052897051
Atomization energy at 298.15 K (kcal/mol): -1864.1529089711
Atomization enthalpy at 298.15 K (kcal/mol): -1874.8218169891
Atomization free energy at 298.15 K (kcal/mol): -1720.897624343