Molecule SMILES: OCC1CC11C2CC1C2
Rotational constants A, B, C (GHz): 2.96377, 1.32006, 1.07449
Dipole moment mu (Debye): 1.3137
Isotropic polarizability alpha (Bohr^3): 84.12
HOMO energy (Hartree): -0.2551
LUMO energy (Hartree): 0.0745
HOMO-LUMO gap (Hartree): 0.3295
Electronic spatial extent r2 (Bohr^2): 1193.4529
Zero-point vibrational energy (Hartree): 0.183046
Internal energy at 0 K (Hartree): -387.011656
Internal energy at 298.15 K (Hartree): -387.003271
Enthalpy at 298.15 K (Hartree): -387.002326
Free energy at 298.15 K (Hartree): -387.044731
Heat capacity at 298.15 K (cal/mol K): 32.895
Atomization energy at 0 K (kcal/mol): -1988.9682141251
Atomization energy at 298.15 K (kcal/mol): -2002.3711788561
Atomization enthalpy at 298.15 K (kcal/mol): -2014.225451375
Atomization free energy at 298.15 K (kcal/mol): -1847.097214351