Molecule SMILES: CC12CCC3=CCC1C23
Rotational constants A, B, C (GHz): 2.59159, 1.95108, 1.37416
Dipole moment mu (Debye): 0.6343
Isotropic polarizability alpha (Bohr^3): 88.09
HOMO energy (Hartree): -0.2181
LUMO energy (Hartree): 0.0004
HOMO-LUMO gap (Hartree): 0.2184
Electronic spatial extent r2 (Bohr^2): 1013.919
Zero-point vibrational energy (Hartree): 0.184947
Internal energy at 0 K (Hartree): -349.925609
Internal energy at 298.15 K (Hartree): -349.918229
Enthalpy at 298.15 K (Hartree): -349.917285
Free energy at 298.15 K (Hartree): -349.95675
Heat capacity at 298.15 K (cal/mol K): 31.083
Atomization energy at 0 K (kcal/mol): -2071.6487999651
Atomization energy at 298.15 K (kcal/mol): -2085.6830387501
Atomization enthalpy at 298.15 K (kcal/mol): -2097.537938778
Atomization free energy at 298.15 K (kcal/mol): -1928.8202214571