Molecule SMILES: C1CC11CC2OCC1O2
Rotational constants A, B, C (GHz): 3.25886, 1.53516, 1.44497
Dipole moment mu (Debye): 1.7577
Isotropic polarizability alpha (Bohr^3): 73.47
HOMO energy (Hartree): -0.2491
LUMO energy (Hartree): 0.0879
HOMO-LUMO gap (Hartree): 0.337
Electronic spatial extent r2 (Bohr^2): 984.6176
Zero-point vibrational energy (Hartree): 0.161898
Internal energy at 0 K (Hartree): -423.018451
Internal energy at 298.15 K (Hartree): -423.011513
Enthalpy at 298.15 K (Hartree): -423.010568
Free energy at 298.15 K (Hartree): -423.049645
Heat capacity at 298.15 K (cal/mol K): 28.57
Atomization energy at 0 K (kcal/mol): -1856.8989049311
Atomization energy at 298.15 K (kcal/mol): -1869.432142188
Atomization enthalpy at 298.15 K (kcal/mol): -1880.100422697
Atomization free energy at 298.15 K (kcal/mol): -1726.9624988281