Molecule SMILES: C1C2CC3CCC3OC12
Rotational constants A, B, C (GHz): 2.59472, 1.73526, 1.45881
Dipole moment mu (Debye): 1.225
Isotropic polarizability alpha (Bohr^3): 80.08
HOMO energy (Hartree): -0.2183
LUMO energy (Hartree): 0.0689
HOMO-LUMO gap (Hartree): 0.2873
Electronic spatial extent r2 (Bohr^2): 1009.4258
Zero-point vibrational energy (Hartree): 0.185625
Internal energy at 0 K (Hartree): -387.061936
Internal energy at 298.15 K (Hartree): -387.054557
Enthalpy at 298.15 K (Hartree): -387.053613
Free energy at 298.15 K (Hartree): -387.093486
Heat capacity at 298.15 K (cal/mol K): 30.547
Atomization energy at 0 K (kcal/mol): -2020.5193666451
Atomization energy at 298.15 K (kcal/mol): -2034.5536054301
Atomization enthalpy at 298.15 K (kcal/mol): -2046.408505458
Atomization free energy at 298.15 K (kcal/mol): -1877.6914156461