Molecule SMILES: O=C1C2CCC22CCC12
Rotational constants A, B, C (GHz): 2.17572, 2.10258, 1.25224
Dipole moment mu (Debye): 3.1117
Isotropic polarizability alpha (Bohr^3): 79.77
HOMO energy (Hartree): -0.232
LUMO energy (Hartree): -0.0153
HOMO-LUMO gap (Hartree): 0.2167
Electronic spatial extent r2 (Bohr^2): 1030.1604
Zero-point vibrational energy (Hartree): 0.160438
Internal energy at 0 K (Hartree): -385.869201
Internal energy at 298.15 K (Hartree): -385.861689
Enthalpy at 298.15 K (Hartree): -385.860745
Free energy at 298.15 K (Hartree): -385.901244
Heat capacity at 298.15 K (cal/mol K): 29.772
Atomization energy at 0 K (kcal/mol): -1899.919039444
Atomization energy at 298.15 K (kcal/mol): -1912.0927140441
Atomization enthalpy at 298.15 K (kcal/mol): -1922.761622062
Atomization free energy at 298.15 K (kcal/mol): -1770.7714121541