Molecule SMILES: CC1OCCC1C1CC1
Rotational constants A, B, C (GHz): 2.86309, 1.16841, 0.93503
Dipole moment mu (Debye): 1.5901
Isotropic polarizability alpha (Bohr^3): 85.28
HOMO energy (Hartree): -0.2377
LUMO energy (Hartree): 0.0835
HOMO-LUMO gap (Hartree): 0.3211
Electronic spatial extent r2 (Bohr^2): 1341.5941
Zero-point vibrational energy (Hartree): 0.206667
Internal energy at 0 K (Hartree): -388.288257
Internal energy at 298.15 K (Hartree): -388.279089
Enthalpy at 298.15 K (Hartree): -388.278145
Free energy at 298.15 K (Hartree): -388.322721
Heat capacity at 298.15 K (cal/mol K): 34.908
Atomization energy at 0 K (kcal/mol): -2162.19521112
Atomization energy at 298.15 K (kcal/mol): -2176.883941792
Atomization enthalpy at 298.15 K (kcal/mol): -2189.92483383
Atomization free energy at 298.15 K (kcal/mol): -2007.824859575