Molecule SMILES: CC1C2CC3(CC3)OC12
Rotational constants A, B, C (GHz): 3.37896, 1.27166, 1.22852
Dipole moment mu (Debye): 1.2938
Isotropic polarizability alpha (Bohr^3): 82.15
HOMO energy (Hartree): -0.2205
LUMO energy (Hartree): 0.0811
HOMO-LUMO gap (Hartree): 0.3016
Electronic spatial extent r2 (Bohr^2): 1144.5982
Zero-point vibrational energy (Hartree): 0.182928
Internal energy at 0 K (Hartree): -387.065838
Internal energy at 298.15 K (Hartree): -387.057573
Enthalpy at 298.15 K (Hartree): -387.056629
Free energy at 298.15 K (Hartree): -387.098761
Heat capacity at 298.15 K (cal/mol K): 32.87
Atomization energy at 0 K (kcal/mol): -2022.967906763
Atomization energy at 298.15 K (kcal/mol): -2036.4461725741
Atomization enthalpy at 298.15 K (kcal/mol): -2048.301072602
Atomization free energy at 298.15 K (kcal/mol): -1881.0015256211