Molecule SMILES: O=C1CCC1C1CC1
Rotational constants A, B, C (GHz): 3.81804, 1.47689, 1.13461
Dipole moment mu (Debye): 2.6016
Isotropic polarizability alpha (Bohr^3): 72.83
HOMO energy (Hartree): -0.2332
LUMO energy (Hartree): -0.0164
HOMO-LUMO gap (Hartree): 0.2168
Electronic spatial extent r2 (Bohr^2): 1062.9731
Zero-point vibrational energy (Hartree): 0.153417
Internal energy at 0 K (Hartree): -347.799712
Internal energy at 298.15 K (Hartree): -347.791884
Enthalpy at 298.15 K (Hartree): -347.79094
Free energy at 298.15 K (Hartree): -347.832631
Heat capacity at 298.15 K (cal/mol K): 29.054
Atomization energy at 0 K (kcal/mol): -1760.162117491
Atomization energy at 298.15 K (kcal/mol): -1771.248318994
Atomization enthalpy at 298.15 K (kcal/mol): -1781.324858516
Atomization free energy at 298.15 K (kcal/mol): -1640.6913064901