Molecule SMILES: CC1C2OC3(C)C2CC13
Rotational constants A, B, C (GHz): 2.61559, 1.72887, 1.50389
Dipole moment mu (Debye): 1.4505
Isotropic polarizability alpha (Bohr^3): 81.39
HOMO energy (Hartree): -0.2346
LUMO energy (Hartree): 0.0927
HOMO-LUMO gap (Hartree): 0.3273
Electronic spatial extent r2 (Bohr^2): 1015.5985
Zero-point vibrational energy (Hartree): 0.183525
Internal energy at 0 K (Hartree): -387.063838
Internal energy at 298.15 K (Hartree): -387.056044
Enthalpy at 298.15 K (Hartree): -387.0551
Free energy at 298.15 K (Hartree): -387.095489
Heat capacity at 298.15 K (cal/mol K): 32.033
Atomization energy at 0 K (kcal/mol): -2021.712888763
Atomization energy at 298.15 K (kcal/mol): -2035.486711313
Atomization enthalpy at 298.15 K (kcal/mol): -2047.341611341
Atomization free energy at 298.15 K (kcal/mol): -1878.948316173