Molecule SMILES: COC1CC2(C1)CC2
Rotational constants A, B, C (GHz): 6.05106, 1.10101, 1.04788
Dipole moment mu (Debye): 1.0278
Isotropic polarizability alpha (Bohr^3): 76.57
HOMO energy (Hartree): -0.243
LUMO energy (Hartree): 0.0838
HOMO-LUMO gap (Hartree): 0.3267
Electronic spatial extent r2 (Bohr^2): 1198.3739
Zero-point vibrational energy (Hartree): 0.176326
Internal energy at 0 K (Hartree): -348.969185
Internal energy at 298.15 K (Hartree): -348.960847
Enthalpy at 298.15 K (Hartree): -348.959903
Free energy at 298.15 K (Hartree): -349.002146
Heat capacity at 298.15 K (cal/mol K): 31.336
Atomization energy at 0 K (kcal/mol): -1866.165330334
Atomization energy at 298.15 K (kcal/mol): -1878.708607735
Atomization enthalpy at 298.15 K (kcal/mol): -1889.971139267
Atomization free energy at 298.15 K (kcal/mol): -1733.349912939