Molecule SMILES: O=C1CCC1C1CCC1
Rotational constants A, B, C (GHz): 3.28013, 1.07079, 0.84965
Dipole moment mu (Debye): 2.5646
Isotropic polarizability alpha (Bohr^3): 83.6
HOMO energy (Hartree): -0.2338
LUMO energy (Hartree): -0.0165
HOMO-LUMO gap (Hartree): 0.2173
Electronic spatial extent r2 (Bohr^2): 1390.1238
Zero-point vibrational energy (Hartree): 0.182497
Internal energy at 0 K (Hartree): -387.091021
Internal energy at 298.15 K (Hartree): -387.082212
Enthalpy at 298.15 K (Hartree): -387.081268
Free energy at 298.15 K (Hartree): -387.125596
Heat capacity at 298.15 K (cal/mol K): 32.886
Atomization energy at 0 K (kcal/mol): -2038.7704659101
Atomization energy at 298.15 K (kcal/mol): -2051.9073668251
Atomization enthalpy at 298.15 K (kcal/mol): -2063.762266853
Atomization free energy at 298.15 K (kcal/mol): -1897.840729636