Molecule SMILES: C1C2CC3COCC1C23
Rotational constants A, B, C (GHz): 2.71064, 1.88409, 1.3787
Dipole moment mu (Debye): 1.2922
Isotropic polarizability alpha (Bohr^3): 80.07
HOMO energy (Hartree): -0.2385
LUMO energy (Hartree): 0.0704
HOMO-LUMO gap (Hartree): 0.3089
Electronic spatial extent r2 (Bohr^2): 994.3848
Zero-point vibrational energy (Hartree): 0.186565
Internal energy at 0 K (Hartree): -387.063274
Internal energy at 298.15 K (Hartree): -387.056319
Enthalpy at 298.15 K (Hartree): -387.055375
Free energy at 298.15 K (Hartree): -387.094531
Heat capacity at 298.15 K (cal/mol K): 29.102
Atomization energy at 0 K (kcal/mol): -2021.358973687
Atomization energy at 298.15 K (kcal/mol): -2035.659276288
Atomization enthalpy at 298.15 K (kcal/mol): -2047.514176316
Atomization free energy at 298.15 K (kcal/mol): -1878.3471625511