Molecule SMILES: CC1(C)CC11OCC1O
Rotational constants A, B, C (GHz): 2.33564, 1.50893, 1.17245
Dipole moment mu (Debye): 2.3153
Isotropic polarizability alpha (Bohr^3): 79.71
HOMO energy (Hartree): -0.2228
LUMO energy (Hartree): 0.0597
HOMO-LUMO gap (Hartree): 0.2825
Electronic spatial extent r2 (Bohr^2): 1160.2166
Zero-point vibrational energy (Hartree): 0.179908
Internal energy at 0 K (Hartree): -424.19215
Internal energy at 298.15 K (Hartree): -424.182336
Enthalpy at 298.15 K (Hartree): -424.181391
Free energy at 298.15 K (Hartree): -424.226497
Heat capacity at 298.15 K (cal/mol K): 36.801
Atomization energy at 0 K (kcal/mol): -1965.5539708081
Atomization energy at 298.15 K (kcal/mol): -1978.0595976691
Atomization enthalpy at 298.15 K (kcal/mol): -1989.9138701881
Atomization free energy at 298.15 K (kcal/mol): -1824.2251388101