Molecule SMILES: CC12CCC1C1CC2O1
Rotational constants A, B, C (GHz): 2.49087, 1.9611, 1.51903
Dipole moment mu (Debye): 1.6002
Isotropic polarizability alpha (Bohr^3): 80.35
HOMO energy (Hartree): -0.2416
LUMO energy (Hartree): 0.0859
HOMO-LUMO gap (Hartree): 0.3274
Electronic spatial extent r2 (Bohr^2): 975.386
Zero-point vibrational energy (Hartree): 0.18478
Internal energy at 0 K (Hartree): -387.058772
Internal energy at 298.15 K (Hartree): -387.051496
Enthalpy at 298.15 K (Hartree): -387.050551
Free energy at 298.15 K (Hartree): -387.089848
Heat capacity at 298.15 K (cal/mol K): 30.829
Atomization energy at 0 K (kcal/mol): -2018.533928169
Atomization energy at 298.15 K (kcal/mol): -2032.6328003811
Atomization enthalpy at 298.15 K (kcal/mol): -2044.4870729
Atomization free energy at 298.15 K (kcal/mol): -1875.4085379041