Molecule SMILES: CC1OC2(C)C3CC1C23
Rotational constants A, B, C (GHz): 2.81188, 1.68341, 1.2952
Dipole moment mu (Debye): 1.3228
Isotropic polarizability alpha (Bohr^3): 81.68
HOMO energy (Hartree): -0.2204
LUMO energy (Hartree): 0.0919
HOMO-LUMO gap (Hartree): 0.3123
Electronic spatial extent r2 (Bohr^2): 1067.0858
Zero-point vibrational energy (Hartree): 0.183194
Internal energy at 0 K (Hartree): -387.074814
Internal energy at 298.15 K (Hartree): -387.066813
Enthalpy at 298.15 K (Hartree): -387.065869
Free energy at 298.15 K (Hartree): -387.106685
Heat capacity at 298.15 K (cal/mol K): 32.574
Atomization energy at 0 K (kcal/mol): -2028.6004275471
Atomization energy at 298.15 K (kcal/mol): -2042.2443557341
Atomization enthalpy at 298.15 K (kcal/mol): -2054.099255762
Atomization free energy at 298.15 K (kcal/mol): -1885.973906937