Molecule SMILES: CC1CCCC(C)OC1
Rotational constants A, B, C (GHz): 2.66507, 1.19315, 0.89892
Dipole moment mu (Debye): 1.1373
Isotropic polarizability alpha (Bohr^3): 89.43
HOMO energy (Hartree): -0.2396
LUMO energy (Hartree): 0.0838
HOMO-LUMO gap (Hartree): 0.3234
Electronic spatial extent r2 (Bohr^2): 1414.971
Zero-point vibrational energy (Hartree): 0.230034
Internal energy at 0 K (Hartree): -389.511287
Internal energy at 298.15 K (Hartree): -389.501651
Enthalpy at 298.15 K (Hartree): -389.500707
Free energy at 298.15 K (Hartree): -389.545169
Heat capacity at 298.15 K (cal/mol K): 37.652
Atomization energy at 0 K (kcal/mol): -2301.805923476
Atomization energy at 298.15 K (kcal/mol): -2317.9780854241
Atomization enthalpy at 298.15 K (kcal/mol): -2332.204969472
Atomization free energy at 298.15 K (kcal/mol): -2133.6993999211