Molecule SMILES: CC1CC11CC2(C)OC12
Rotational constants A, B, C (GHz): 3.73991, 1.05148, 1.04528
Dipole moment mu (Debye): 1.7196
Isotropic polarizability alpha (Bohr^3): 83.94
HOMO energy (Hartree): -0.2391
LUMO energy (Hartree): 0.0945
HOMO-LUMO gap (Hartree): 0.3336
Electronic spatial extent r2 (Bohr^2): 1294.8194
Zero-point vibrational energy (Hartree): 0.180645
Internal energy at 0 K (Hartree): -387.0482
Internal energy at 298.15 K (Hartree): -387.039141
Enthalpy at 298.15 K (Hartree): -387.038197
Free energy at 298.15 K (Hartree): -387.081622
Heat capacity at 298.15 K (cal/mol K): 34.993
Atomization energy at 0 K (kcal/mol): -2011.8999030211
Atomization energy at 298.15 K (kcal/mol): -2024.8799266861
Atomization enthalpy at 298.15 K (kcal/mol): -2036.734826714
Atomization free energy at 298.15 K (kcal/mol): -1870.2466488701