Molecule SMILES: CC1(C)OCC11CC1O
Rotational constants A, B, C (GHz): 2.27451, 1.47485, 1.27909
Dipole moment mu (Debye): 2.8172
Isotropic polarizability alpha (Bohr^3): 78.54
HOMO energy (Hartree): -0.2363
LUMO energy (Hartree): 0.0697
HOMO-LUMO gap (Hartree): 0.306
Electronic spatial extent r2 (Bohr^2): 1128.0545
Zero-point vibrational energy (Hartree): 0.179737
Internal energy at 0 K (Hartree): -424.194149
Internal energy at 298.15 K (Hartree): -424.184478
Enthalpy at 298.15 K (Hartree): -424.183534
Free energy at 298.15 K (Hartree): -424.228219
Heat capacity at 298.15 K (cal/mol K): 36.842
Atomization energy at 0 K (kcal/mol): -1966.8083612991
Atomization energy at 298.15 K (kcal/mol): -1979.403721947
Atomization enthalpy at 298.15 K (kcal/mol): -1991.258621975
Atomization free energy at 298.15 K (kcal/mol): -1825.3057093081