Molecule SMILES: CC1CC2(CCO)CC12
Rotational constants A, B, C (GHz): 4.63066, 0.76387, 0.72867
Dipole moment mu (Debye): 1.1336
Isotropic polarizability alpha (Bohr^3): 86.41
HOMO energy (Hartree): -0.2441
LUMO energy (Hartree): 0.081
HOMO-LUMO gap (Hartree): 0.3251
Electronic spatial extent r2 (Bohr^2): 1649.945
Zero-point vibrational energy (Hartree): 0.205128
Internal energy at 0 K (Hartree): -388.26282
Internal energy at 298.15 K (Hartree): -388.252986
Enthalpy at 298.15 K (Hartree): -388.252041
Free energy at 298.15 K (Hartree): -388.297723
Heat capacity at 298.15 K (cal/mol K): 36.986
Atomization energy at 0 K (kcal/mol): -2146.233264687
Atomization energy at 298.15 K (kcal/mol): -2160.5040743651
Atomization enthalpy at 298.15 K (kcal/mol): -2173.544338894
Atomization free energy at 298.15 K (kcal/mol): -1992.1383895931