Molecule SMILES: CC1CCCCCOC1
Rotational constants A, B, C (GHz): 2.09862, 1.40886, 0.97728
Dipole moment mu (Debye): 1.2059
Isotropic polarizability alpha (Bohr^3): 88.51
HOMO energy (Hartree): -0.2396
LUMO energy (Hartree): 0.0794
HOMO-LUMO gap (Hartree): 0.3189
Electronic spatial extent r2 (Bohr^2): 1339.5036
Zero-point vibrational energy (Hartree): 0.23122
Internal energy at 0 K (Hartree): -389.494215
Internal energy at 298.15 K (Hartree): -389.484911
Enthalpy at 298.15 K (Hartree): -389.483966
Free energy at 298.15 K (Hartree): -389.527856
Heat capacity at 298.15 K (cal/mol K): 36.7
Atomization energy at 0 K (kcal/mol): -2291.0930898281
Atomization energy at 298.15 K (kcal/mol): -2307.4735847641
Atomization enthalpy at 298.15 K (kcal/mol): -2321.699841303
Atomization free energy at 298.15 K (kcal/mol): -2122.8353366041