Molecule SMILES: C1CC2(C1)C1CCOC21
Rotational constants A, B, C (GHz): 3.41685, 1.26794, 1.22224
Dipole moment mu (Debye): 1.3562
Isotropic polarizability alpha (Bohr^3): 81.97
HOMO energy (Hartree): -0.2201
LUMO energy (Hartree): 0.0845
HOMO-LUMO gap (Hartree): 0.3046
Electronic spatial extent r2 (Bohr^2): 1139.8053
Zero-point vibrational energy (Hartree): 0.184583
Internal energy at 0 K (Hartree): -387.065594
Internal energy at 298.15 K (Hartree): -387.057663
Enthalpy at 298.15 K (Hartree): -387.056719
Free energy at 298.15 K (Hartree): -387.098314
Heat capacity at 298.15 K (cal/mol K): 30.987
Atomization energy at 0 K (kcal/mol): -2022.814794567
Atomization energy at 298.15 K (kcal/mol): -2036.5026483841
Atomization enthalpy at 298.15 K (kcal/mol): -2048.357548412
Atomization free energy at 298.15 K (kcal/mol): -1880.7210290981