Molecule SMILES: CC1CC11CCOC1C
Rotational constants A, B, C (GHz): 2.38074, 1.38561, 1.09389
Dipole moment mu (Debye): 1.2992
Isotropic polarizability alpha (Bohr^3): 85.55
HOMO energy (Hartree): -0.2447
LUMO energy (Hartree): 0.0906
HOMO-LUMO gap (Hartree): 0.3353
Electronic spatial extent r2 (Bohr^2): 1244.5264
Zero-point vibrational energy (Hartree): 0.205937
Internal energy at 0 K (Hartree): -388.292794
Internal energy at 298.15 K (Hartree): -388.283495
Enthalpy at 298.15 K (Hartree): -388.282551
Free energy at 298.15 K (Hartree): -388.327038
Heat capacity at 298.15 K (cal/mol K): 35.826
Atomization energy at 0 K (kcal/mol): -2165.0422194531
Atomization energy at 298.15 K (kcal/mol): -2179.6487464461
Atomization enthalpy at 298.15 K (kcal/mol): -2192.689638484
Atomization free energy at 298.15 K (kcal/mol): -2010.5338159281