Molecule SMILES: O=CC1CCC2CC2C1
Rotational constants A, B, C (GHz): 3.52552, 1.06923, 0.91492
Dipole moment mu (Debye): 2.8511
Isotropic polarizability alpha (Bohr^3): 82.57
HOMO energy (Hartree): -0.2443
LUMO energy (Hartree): -0.0183
HOMO-LUMO gap (Hartree): 0.226
Electronic spatial extent r2 (Bohr^2): 1311.0934
Zero-point vibrational energy (Hartree): 0.184233
Internal energy at 0 K (Hartree): -387.105182
Internal energy at 298.15 K (Hartree): -387.096826
Enthalpy at 298.15 K (Hartree): -387.095881
Free energy at 298.15 K (Hartree): -387.138692
Heat capacity at 298.15 K (cal/mol K): 32.204
Atomization energy at 0 K (kcal/mol): -2047.6566208591
Atomization energy at 298.15 K (kcal/mol): -2061.0777833511
Atomization enthalpy at 298.15 K (kcal/mol): -2072.93205587
Atomization free energy at 298.15 K (kcal/mol): -1906.0585875001