Molecule SMILES: C1CC11OC2CC1C2
Rotational constants A, B, C (GHz): 4.28091, 1.89579, 1.89409
Dipole moment mu (Debye): 1.5085
Isotropic polarizability alpha (Bohr^3): 71.55
HOMO energy (Hartree): -0.2215
LUMO energy (Hartree): 0.091
HOMO-LUMO gap (Hartree): 0.3124
Electronic spatial extent r2 (Bohr^2): 806.1513
Zero-point vibrational energy (Hartree): 0.155525
Internal energy at 0 K (Hartree): -347.765695
Internal energy at 298.15 K (Hartree): -347.759396
Enthalpy at 298.15 K (Hartree): -347.758452
Free energy at 298.15 K (Hartree): -347.795737
Heat capacity at 298.15 K (cal/mol K): 26.444
Atomization energy at 0 K (kcal/mol): -1738.816143838
Atomization energy at 298.15 K (kcal/mol): -1750.861806602
Atomization enthalpy at 298.15 K (kcal/mol): -1760.938346124
Atomization free energy at 298.15 K (kcal/mol): -1617.539989444