Molecule SMILES: CC12CC1COCCC2
Rotational constants A, B, C (GHz): 2.41964, 1.52508, 1.15661
Dipole moment mu (Debye): 1.2347
Isotropic polarizability alpha (Bohr^3): 85.16
HOMO energy (Hartree): -0.2418
LUMO energy (Hartree): 0.0852
HOMO-LUMO gap (Hartree): 0.327
Electronic spatial extent r2 (Bohr^2): 1175.2605
Zero-point vibrational energy (Hartree): 0.207864
Internal energy at 0 K (Hartree): -388.289225
Internal energy at 298.15 K (Hartree): -388.280761
Enthalpy at 298.15 K (Hartree): -388.279817
Free energy at 298.15 K (Hartree): -388.321627
Heat capacity at 298.15 K (cal/mol K): 34.387
Atomization energy at 0 K (kcal/mol): -2162.802639832
Atomization energy at 298.15 K (kcal/mol): -2177.9331368401
Atomization enthalpy at 298.15 K (kcal/mol): -2190.974028878
Atomization free energy at 298.15 K (kcal/mol): -2007.138364729