Molecule SMILES: COC12CC1C1CC21
Rotational constants A, B, C (GHz): 4.18565, 1.71156, 1.51998
Dipole moment mu (Debye): 0.8729
Isotropic polarizability alpha (Bohr^3): 71.14
HOMO energy (Hartree): -0.2092
LUMO energy (Hartree): 0.0856
HOMO-LUMO gap (Hartree): 0.2948
Electronic spatial extent r2 (Bohr^2): 903.2725
Zero-point vibrational energy (Hartree): 0.153102
Internal energy at 0 K (Hartree): -347.715
Internal energy at 298.15 K (Hartree): -347.707601
Enthalpy at 298.15 K (Hartree): -347.706656
Free energy at 298.15 K (Hartree): -347.746473
Heat capacity at 298.15 K (cal/mol K): 28.961
Atomization energy at 0 K (kcal/mol): -1707.004575083
Atomization energy at 298.15 K (kcal/mol): -1718.359977947
Atomization enthalpy at 298.15 K (kcal/mol): -1728.43588996
Atomization free energy at 298.15 K (kcal/mol): -1586.626386068