Molecule SMILES: OC1CCOC2(CC2)C1
Rotational constants A, B, C (GHz): 2.779, 1.33254, 1.03589
Dipole moment mu (Debye): 1.8113
Isotropic polarizability alpha (Bohr^3): 78.72
HOMO energy (Hartree): -0.2421
LUMO energy (Hartree): 0.0779
HOMO-LUMO gap (Hartree): 0.32
Electronic spatial extent r2 (Bohr^2): 1208.9452
Zero-point vibrational energy (Hartree): 0.183442
Internal energy at 0 K (Hartree): -424.221628
Internal energy at 298.15 K (Hartree): -424.213238
Enthalpy at 298.15 K (Hartree): -424.212294
Free energy at 298.15 K (Hartree): -424.254171
Heat capacity at 298.15 K (cal/mol K): 33.713
Atomization energy at 0 K (kcal/mol): -1984.0516811101
Atomization energy at 298.15 K (kcal/mol): -1997.4508807871
Atomization enthalpy at 298.15 K (kcal/mol): -2009.305780815
Atomization free energy at 298.15 K (kcal/mol): -1841.590822876