Molecule SMILES: C1CC2C3C4OC3C24C1
Rotational constants A, B, C (GHz): 3.66455, 1.58792, 1.35604
Dipole moment mu (Debye): 2.0849
Isotropic polarizability alpha (Bohr^3): 78.21
HOMO energy (Hartree): -0.2279
LUMO energy (Hartree): 0.0732
HOMO-LUMO gap (Hartree): 0.3011
Electronic spatial extent r2 (Bohr^2): 983.7942
Zero-point vibrational energy (Hartree): 0.161219
Internal energy at 0 K (Hartree): -385.788412
Internal energy at 298.15 K (Hartree): -385.781718
Enthalpy at 298.15 K (Hartree): -385.780774
Free energy at 298.15 K (Hartree): -385.819466
Heat capacity at 298.15 K (cal/mol K): 27.891
Atomization energy at 0 K (kcal/mol): -1849.223214843
Atomization energy at 298.15 K (kcal/mol): -1861.9101918051
Atomization enthalpy at 298.15 K (kcal/mol): -1872.579099823
Atomization free energy at 298.15 K (kcal/mol): -1719.454981152