Molecule SMILES: CC12CC1C1CCC1=C2
Rotational constants A, B, C (GHz): 3.75983, 1.34692, 1.17022
Dipole moment mu (Debye): 0.3579
Isotropic polarizability alpha (Bohr^3): 89.32
HOMO energy (Hartree): -0.2159
LUMO energy (Hartree): 0.0202
HOMO-LUMO gap (Hartree): 0.2362
Electronic spatial extent r2 (Bohr^2): 1137.9603
Zero-point vibrational energy (Hartree): 0.184097
Internal energy at 0 K (Hartree): -349.929889
Internal energy at 298.15 K (Hartree): -349.922119
Enthalpy at 298.15 K (Hartree): -349.921175
Free energy at 298.15 K (Hartree): -349.961573
Heat capacity at 298.15 K (cal/mol K): 32.052
Atomization energy at 0 K (kcal/mol): -2074.334538485
Atomization energy at 298.15 K (kcal/mol): -2088.1240487601
Atomization enthalpy at 298.15 K (kcal/mol): -2099.978948788
Atomization free energy at 298.15 K (kcal/mol): -1931.846697364