Molecule SMILES: CC1OCC11CC1
Rotational constants A, B, C (GHz): 4.03094, 2.5403, 1.89169
Dipole moment mu (Debye): 1.7056
Isotropic polarizability alpha (Bohr^3): 64.14
HOMO energy (Hartree): -0.2394
LUMO energy (Hartree): 0.0785
HOMO-LUMO gap (Hartree): 0.3179
Electronic spatial extent r2 (Bohr^2): 734.8483
Zero-point vibrational energy (Hartree): 0.147975
Internal energy at 0 K (Hartree): -309.686797
Internal energy at 298.15 K (Hartree): -309.679749
Enthalpy at 298.15 K (Hartree): -309.678805
Free energy at 298.15 K (Hartree): -309.7177
Heat capacity at 298.15 K (cal/mol K): 26.423
Atomization energy at 0 K (kcal/mol): -1593.154989704
Atomization energy at 298.15 K (kcal/mol): -1603.841467974
Atomization enthalpy at 298.15 K (kcal/mol): -1613.325639
Atomization free energy at 298.15 K (kcal/mol): -1481.546238964