Molecule SMILES: CC1=CC2C=CCC2C1
Rotational constants A, B, C (GHz): 3.47804, 1.2717, 1.08137
Dipole moment mu (Debye): 0.3441
Isotropic polarizability alpha (Bohr^3): 89.24
HOMO energy (Hartree): -0.2242
LUMO energy (Hartree): 0.0232
HOMO-LUMO gap (Hartree): 0.2474
Electronic spatial extent r2 (Bohr^2): 1202.3807
Zero-point vibrational energy (Hartree): 0.184715
Internal energy at 0 K (Hartree): -349.990614
Internal energy at 298.15 K (Hartree): -349.982587
Enthalpy at 298.15 K (Hartree): -349.981643
Free energy at 298.15 K (Hartree): -350.023506
Heat capacity at 298.15 K (cal/mol K): 31.638
Atomization energy at 0 K (kcal/mol): -2112.44002251
Atomization energy at 298.15 K (kcal/mol): -2126.0682629721
Atomization enthalpy at 298.15 K (kcal/mol): -2137.923163
Atomization free energy at 298.15 K (kcal/mol): -1970.7102122611