Molecule SMILES: CC1CC11OC2CC1C2
Rotational constants A, B, C (GHz): 3.39272, 1.36543, 1.26963
Dipole moment mu (Debye): 1.4602
Isotropic polarizability alpha (Bohr^3): 82.78
HOMO energy (Hartree): -0.2197
LUMO energy (Hartree): 0.088
HOMO-LUMO gap (Hartree): 0.3077
Electronic spatial extent r2 (Bohr^2): 1106.97
Zero-point vibrational energy (Hartree): 0.183489
Internal energy at 0 K (Hartree): -387.0575
Internal energy at 298.15 K (Hartree): -387.04965
Enthalpy at 298.15 K (Hartree): -387.048706
Free energy at 298.15 K (Hartree): -387.089547
Heat capacity at 298.15 K (cal/mol K): 31.98
Atomization energy at 0 K (kcal/mol): -2017.7357367211
Atomization energy at 298.15 K (kcal/mol): -2031.474418767
Atomization enthalpy at 298.15 K (kcal/mol): -2043.329318795
Atomization free energy at 298.15 K (kcal/mol): -1875.219657695