Molecule SMILES: CCC1CC2(CC)OC12
Rotational constants A, B, C (GHz): 3.97842, 0.87664, 0.81837
Dipole moment mu (Debye): 1.6932
Isotropic polarizability alpha (Bohr^3): 86.28
HOMO energy (Hartree): -0.2422
LUMO energy (Hartree): 0.0862
HOMO-LUMO gap (Hartree): 0.3284
Electronic spatial extent r2 (Bohr^2): 1552.7155
Zero-point vibrational energy (Hartree): 0.204263
Internal energy at 0 K (Hartree): -388.269934
Internal energy at 298.15 K (Hartree): -388.260057
Enthalpy at 298.15 K (Hartree): -388.259113
Free energy at 298.15 K (Hartree): -388.304924
Heat capacity at 298.15 K (cal/mol K): 36.875
Atomization energy at 0 K (kcal/mol): -2150.697363713
Atomization energy at 298.15 K (kcal/mol): -2164.9411905041
Atomization enthalpy at 298.15 K (kcal/mol): -2177.982082542
Atomization free energy at 298.15 K (kcal/mol): -1996.6570819021