Molecule SMILES: CC1(O)C2CC1C2
Rotational constants A, B, C (GHz): 4.2706, 2.91806, 2.21666
Dipole moment mu (Debye): 1.3896
Isotropic polarizability alpha (Bohr^3): 64.29
HOMO energy (Hartree): -0.2543
LUMO energy (Hartree): 0.0767
HOMO-LUMO gap (Hartree): 0.331
Electronic spatial extent r2 (Bohr^2): 662.4966
Zero-point vibrational energy (Hartree): 0.148719
Internal energy at 0 K (Hartree): -309.665941
Internal energy at 298.15 K (Hartree): -309.659399
Enthalpy at 298.15 K (Hartree): -309.658455
Free energy at 298.15 K (Hartree): -309.695711
Heat capacity at 298.15 K (cal/mol K): 26.324
Atomization energy at 0 K (kcal/mol): -1580.067662
Atomization energy at 298.15 K (kcal/mol): -1591.071659824
Atomization enthalpy at 298.15 K (kcal/mol): -1600.55583085
Atomization free energy at 298.15 K (kcal/mol): -1467.747943563