Molecule SMILES: C1C2CC1CCOCC2
Rotational constants A, B, C (GHz): 2.02923, 2.00416, 1.2766
Dipole moment mu (Debye): 1.1041
Isotropic polarizability alpha (Bohr^3): 84.38
HOMO energy (Hartree): -0.2386
LUMO energy (Hartree): 0.077
HOMO-LUMO gap (Hartree): 0.3156
Electronic spatial extent r2 (Bohr^2): 1093.4807
Zero-point vibrational energy (Hartree): 0.209631
Internal energy at 0 K (Hartree): -388.279772
Internal energy at 298.15 K (Hartree): -388.271977
Enthalpy at 298.15 K (Hartree): -388.271033
Free energy at 298.15 K (Hartree): -388.311539
Heat capacity at 298.15 K (cal/mol K): 32.298
Atomization energy at 0 K (kcal/mol): -2156.870797255
Atomization energy at 298.15 K (kcal/mol): -2172.4210977841
Atomization enthalpy at 298.15 K (kcal/mol): -2185.461989822
Atomization free energy at 298.15 K (kcal/mol): -2000.8080539371