Molecule SMILES: COC1C2C3CC1C23
Rotational constants A, B, C (GHz): 4.66856, 1.69764, 1.57712
Dipole moment mu (Debye): 1.1264
Isotropic polarizability alpha (Bohr^3): 71.08
HOMO energy (Hartree): -0.2409
LUMO energy (Hartree): 0.0876
HOMO-LUMO gap (Hartree): 0.3285
Electronic spatial extent r2 (Bohr^2): 880.7928
Zero-point vibrational energy (Hartree): 0.154741
Internal energy at 0 K (Hartree): -347.742201
Internal energy at 298.15 K (Hartree): -347.735235
Enthalpy at 298.15 K (Hartree): -347.734291
Free energy at 298.15 K (Hartree): -347.773462
Heat capacity at 298.15 K (cal/mol K): 27.039
Atomization energy at 0 K (kcal/mol): -1724.0734473921
Atomization energy at 298.15 K (kcal/mol): -1735.700561653
Atomization enthalpy at 298.15 K (kcal/mol): -1745.777101175
Atomization free energy at 298.15 K (kcal/mol): -1603.562226469