Molecule SMILES: CCC12CC(C1)C(C)O2
Rotational constants A, B, C (GHz): 3.03053, 1.2585, 1.11901
Dipole moment mu (Debye): 1.2925
Isotropic polarizability alpha (Bohr^3): 85.62
HOMO energy (Hartree): -0.2327
LUMO energy (Hartree): 0.0889
HOMO-LUMO gap (Hartree): 0.3216
Electronic spatial extent r2 (Bohr^2): 1241.166
Zero-point vibrational energy (Hartree): 0.206065
Internal energy at 0 K (Hartree): -388.288444
Internal energy at 298.15 K (Hartree): -388.279532
Enthalpy at 298.15 K (Hartree): -388.278588
Free energy at 298.15 K (Hartree): -388.321696
Heat capacity at 298.15 K (cal/mol K): 35.267
Atomization energy at 0 K (kcal/mol): -2162.3125553031
Atomization energy at 298.15 K (kcal/mol): -2177.1619282791
Atomization enthalpy at 298.15 K (kcal/mol): -2190.202820317
Atomization free energy at 298.15 K (kcal/mol): -2007.18166285