Molecule SMILES: CC1CC=CCC=CC1
Rotational constants A, B, C (GHz): 2.39162, 1.41708, 0.97695
Dipole moment mu (Debye): 0.2433
Isotropic polarizability alpha (Bohr^3): 92.43
HOMO energy (Hartree): -0.224
LUMO energy (Hartree): 0.0061
HOMO-LUMO gap (Hartree): 0.2301
Electronic spatial extent r2 (Bohr^2): 1289.9505
Zero-point vibrational energy (Hartree): 0.207621
Internal energy at 0 K (Hartree): -351.163178
Internal energy at 298.15 K (Hartree): -351.154368
Enthalpy at 298.15 K (Hartree): -351.153424
Free energy at 298.15 K (Hartree): -351.196152
Heat capacity at 298.15 K (cal/mol K): 35.233
Atomization energy at 0 K (kcal/mol): -2220.3828656721
Atomization energy at 298.15 K (kcal/mol): -2235.2968720751
Atomization enthalpy at 298.15 K (kcal/mol): -2248.337764113
Atomization free energy at 298.15 K (kcal/mol): -2065.333549389