Molecule SMILES: O=C1CCC2CC(C2)O1
Rotational constants A, B, C (GHz): 2.78165, 1.62453, 1.27344
Dipole moment mu (Debye): 4.4256
Isotropic polarizability alpha (Bohr^3): 74.63
HOMO energy (Hartree): -0.2581
LUMO energy (Hartree): 0.0085
HOMO-LUMO gap (Hartree): 0.2666
Electronic spatial extent r2 (Bohr^2): 1031.2807
Zero-point vibrational energy (Hartree): 0.16177
Internal energy at 0 K (Hartree): -423.054308
Internal energy at 298.15 K (Hartree): -423.046969
Enthalpy at 298.15 K (Hartree): -423.046025
Free energy at 298.15 K (Hartree): -423.086128
Heat capacity at 298.15 K (cal/mol K): 29.444
Atomization energy at 0 K (kcal/mol): -1879.3994951441
Atomization energy at 298.15 K (kcal/mol): -1891.681101292
Atomization enthalpy at 298.15 K (kcal/mol): -1902.35000931
Atomization free energy at 298.15 K (kcal/mol): -1749.855909675