Molecule SMILES: OC12CC1CC1CC2O1
Rotational constants A, B, C (GHz): 2.72036, 1.81063, 1.51527
Dipole moment mu (Debye): 0.5207
Isotropic polarizability alpha (Bohr^3): 73.5
HOMO energy (Hartree): -0.2341
LUMO energy (Hartree): 0.0746
HOMO-LUMO gap (Hartree): 0.3088
Electronic spatial extent r2 (Bohr^2): 945.4631
Zero-point vibrational energy (Hartree): 0.161167
Internal energy at 0 K (Hartree): -423.000589
Internal energy at 298.15 K (Hartree): -422.993425
Enthalpy at 298.15 K (Hartree): -422.99248
Free energy at 298.15 K (Hartree): -423.031562
Heat capacity at 298.15 K (cal/mol K): 30.116
Atomization energy at 0 K (kcal/mol): -1845.6903391731
Atomization energy at 298.15 K (kcal/mol): -1858.081759396
Atomization enthalpy at 298.15 K (kcal/mol): -1868.750039905
Atomization free energy at 298.15 K (kcal/mol): -1715.6152535811