Molecule SMILES: CC1CC11CCCOC1
Rotational constants A, B, C (GHz): 3.21794, 1.16564, 1.00828
Dipole moment mu (Debye): 1.3804
Isotropic polarizability alpha (Bohr^3): 86
HOMO energy (Hartree): -0.241
LUMO energy (Hartree): 0.0836
HOMO-LUMO gap (Hartree): 0.3247
Electronic spatial extent r2 (Bohr^2): 1293.6222
Zero-point vibrational energy (Hartree): 0.207332
Internal energy at 0 K (Hartree): -388.293408
Internal energy at 298.15 K (Hartree): -388.284645
Enthalpy at 298.15 K (Hartree): -388.2837
Free energy at 298.15 K (Hartree): -388.326453
Heat capacity at 298.15 K (cal/mol K): 34.658
Atomization energy at 0 K (kcal/mol): -2165.4275099791
Atomization energy at 298.15 K (kcal/mol): -2180.3703817961
Atomization enthalpy at 298.15 K (kcal/mol): -2193.410646325
Atomization free energy at 298.15 K (kcal/mol): -2010.1667231631