Molecule SMILES: C1C2CCOCCC12
Rotational constants A, B, C (GHz): 3.18155, 2.04164, 1.40466
Dipole moment mu (Debye): 1.2168
Isotropic polarizability alpha (Bohr^3): 74.47
HOMO energy (Hartree): -0.2354
LUMO energy (Hartree): 0.0854
HOMO-LUMO gap (Hartree): 0.3209
Electronic spatial extent r2 (Bohr^2): 928.7057
Zero-point vibrational energy (Hartree): 0.179936
Internal energy at 0 K (Hartree): -348.996889
Internal energy at 298.15 K (Hartree): -348.989792
Enthalpy at 298.15 K (Hartree): -348.988848
Free energy at 298.15 K (Hartree): -349.027832
Heat capacity at 298.15 K (cal/mol K): 28.703
Atomization energy at 0 K (kcal/mol): -1883.54983967
Atomization energy at 298.15 K (kcal/mol): -1896.8718557401
Atomization enthalpy at 298.15 K (kcal/mol): -1908.134387272
Atomization free energy at 298.15 K (kcal/mol): -1749.468109113