Molecule SMILES: CC1CC11C2CC1OC2
Rotational constants A, B, C (GHz): 3.30414, 1.33949, 1.24193
Dipole moment mu (Debye): 1.756
Isotropic polarizability alpha (Bohr^3): 82.6
HOMO energy (Hartree): -0.2315
LUMO energy (Hartree): 0.0897
HOMO-LUMO gap (Hartree): 0.3212
Electronic spatial extent r2 (Bohr^2): 1118.9053
Zero-point vibrational energy (Hartree): 0.183736
Internal energy at 0 K (Hartree): -387.051969
Internal energy at 298.15 K (Hartree): -387.044087
Enthalpy at 298.15 K (Hartree): -387.043143
Free energy at 298.15 K (Hartree): -387.084028
Heat capacity at 298.15 K (cal/mol K): 31.897
Atomization energy at 0 K (kcal/mol): -2014.2649844421
Atomization energy at 298.15 K (kcal/mol): -2027.9835862001
Atomization enthalpy at 298.15 K (kcal/mol): -2039.838486228
Atomization free energy at 298.15 K (kcal/mol): -1871.7564355241