Molecule SMILES: CCOC1CCC11CO1
Rotational constants A, B, C (GHz): 2.96222, 1.01415, 0.83296
Dipole moment mu (Debye): 2.1441
Isotropic polarizability alpha (Bohr^3): 80.11
HOMO energy (Hartree): -0.2517
LUMO energy (Hartree): 0.0682
HOMO-LUMO gap (Hartree): 0.32
Electronic spatial extent r2 (Bohr^2): 1458.4373
Zero-point vibrational energy (Hartree): 0.180723
Internal energy at 0 K (Hartree): -424.189191
Internal energy at 298.15 K (Hartree): -424.179718
Enthalpy at 298.15 K (Hartree): -424.178774
Free energy at 298.15 K (Hartree): -424.224286
Heat capacity at 298.15 K (cal/mol K): 34.648
Atomization energy at 0 K (kcal/mol): -1963.6971716771
Atomization energy at 298.15 K (kcal/mol): -1976.416779107
Atomization enthalpy at 298.15 K (kcal/mol): -1988.271679135
Atomization free energy at 298.15 K (kcal/mol): -1822.8377164111