Molecule SMILES: CC1CC11OCC1C
Rotational constants A, B, C (GHz): 3.10434, 1.65883, 1.464
Dipole moment mu (Debye): 1.6757
Isotropic polarizability alpha (Bohr^3): 75.26
HOMO energy (Hartree): -0.2213
LUMO energy (Hartree): 0.0825
HOMO-LUMO gap (Hartree): 0.3038
Electronic spatial extent r2 (Bohr^2): 994.727
Zero-point vibrational energy (Hartree): 0.175812
Internal energy at 0 K (Hartree): -348.978215
Internal energy at 298.15 K (Hartree): -348.96959
Enthalpy at 298.15 K (Hartree): -348.968646
Free energy at 298.15 K (Hartree): -349.011305
Heat capacity at 298.15 K (cal/mol K): 32.082
Atomization energy at 0 K (kcal/mol): -1871.831736604
Atomization energy at 298.15 K (kcal/mol): -1884.194918922
Atomization enthalpy at 298.15 K (kcal/mol): -1895.457450454
Atomization free energy at 298.15 K (kcal/mol): -1739.09726787