Molecule SMILES: CC1=CCC2C3CC1C23
Rotational constants A, B, C (GHz): 2.85048, 1.66288, 1.27836
Dipole moment mu (Debye): 0.2885
Isotropic polarizability alpha (Bohr^3): 87.05
HOMO energy (Hartree): -0.2208
LUMO energy (Hartree): 0.0327
HOMO-LUMO gap (Hartree): 0.2536
Electronic spatial extent r2 (Bohr^2): 1069.7927
Zero-point vibrational energy (Hartree): 0.185134
Internal energy at 0 K (Hartree): -349.946117
Internal energy at 298.15 K (Hartree): -349.938565
Enthalpy at 298.15 K (Hartree): -349.937621
Free energy at 298.15 K (Hartree): -349.977723
Heat capacity at 298.15 K (cal/mol K): 31.116
Atomization energy at 0 K (kcal/mol): -2084.5177545371
Atomization energy at 298.15 K (kcal/mol): -2098.4440617741
Atomization enthalpy at 298.15 K (kcal/mol): -2110.298961802
Atomization free energy at 298.15 K (kcal/mol): -1941.9809677141