Molecule SMILES: CC12CCC1OC2
Rotational constants A, B, C (GHz): 3.599, 3.14612, 2.23168
Dipole moment mu (Debye): 1.8333
Isotropic polarizability alpha (Bohr^3): 63.45
HOMO energy (Hartree): -0.2382
LUMO energy (Hartree): 0.0719
HOMO-LUMO gap (Hartree): 0.3101
Electronic spatial extent r2 (Bohr^2): 672.7954
Zero-point vibrational energy (Hartree): 0.148765
Internal energy at 0 K (Hartree): -309.688639
Internal energy at 298.15 K (Hartree): -309.68199
Enthalpy at 298.15 K (Hartree): -309.681046
Free energy at 298.15 K (Hartree): -309.719025
Heat capacity at 298.15 K (cal/mol K): 25.334
Atomization energy at 0 K (kcal/mol): -1594.3108612821
Atomization energy at 298.15 K (kcal/mol): -1605.247715643
Atomization enthalpy at 298.15 K (kcal/mol): -1614.731886669
Atomization free energy at 298.15 K (kcal/mol): -1482.377688389