Molecule SMILES: CC1CCOC2(CC2)C1
Rotational constants A, B, C (GHz): 2.73992, 1.31942, 1.02794
Dipole moment mu (Debye): 1.2511
Isotropic polarizability alpha (Bohr^3): 85.97
HOMO energy (Hartree): -0.2384
LUMO energy (Hartree): 0.0858
HOMO-LUMO gap (Hartree): 0.3242
Electronic spatial extent r2 (Bohr^2): 1266.7386
Zero-point vibrational energy (Hartree): 0.206987
Internal energy at 0 K (Hartree): -388.297333
Internal energy at 298.15 K (Hartree): -388.288703
Enthalpy at 298.15 K (Hartree): -388.287759
Free energy at 298.15 K (Hartree): -388.330054
Heat capacity at 298.15 K (cal/mol K): 34.889
Atomization energy at 0 K (kcal/mol): -2167.890482804
Atomization energy at 298.15 K (kcal/mol): -2182.9168133181
Atomization enthalpy at 298.15 K (kcal/mol): -2195.957705356
Atomization free energy at 298.15 K (kcal/mol): -2012.4263830721