Molecule SMILES: CC1CC2(C)OCC12
Rotational constants A, B, C (GHz): 3.46432, 1.83708, 1.49444
Dipole moment mu (Debye): 1.7188
Isotropic polarizability alpha (Bohr^3): 74.42
HOMO energy (Hartree): -0.2353
LUMO energy (Hartree): 0.0796
HOMO-LUMO gap (Hartree): 0.3148
Electronic spatial extent r2 (Bohr^2): 941.0832
Zero-point vibrational energy (Hartree): 0.176641
Internal energy at 0 K (Hartree): -348.982744
Internal energy at 298.15 K (Hartree): -348.974665
Enthalpy at 298.15 K (Hartree): -348.973721
Free energy at 298.15 K (Hartree): -349.015069
Heat capacity at 298.15 K (cal/mol K): 31.048
Atomization energy at 0 K (kcal/mol): -1874.6737248651
Atomization energy at 298.15 K (kcal/mol): -1887.3795270971
Atomization enthalpy at 298.15 K (kcal/mol): -1898.642058629
Atomization free energy at 298.15 K (kcal/mol): -1741.459211746