Molecule SMILES: CCCC1=CC2CC1C2
Rotational constants A, B, C (GHz): 4.22037, 0.86818, 0.84051
Dipole moment mu (Debye): 0.2729
Isotropic polarizability alpha (Bohr^3): 92.27
HOMO energy (Hartree): -0.2117
LUMO energy (Hartree): 0.0242
HOMO-LUMO gap (Hartree): 0.2358
Electronic spatial extent r2 (Bohr^2): 1527.1961
Zero-point vibrational energy (Hartree): 0.207151
Internal energy at 0 K (Hartree): -351.133725
Internal energy at 298.15 K (Hartree): -351.125006
Enthalpy at 298.15 K (Hartree): -351.124061
Free energy at 298.15 K (Hartree): -351.167655
Heat capacity at 298.15 K (cal/mol K): 34.022
Atomization energy at 0 K (kcal/mol): -2201.9008430951
Atomization energy at 298.15 K (kcal/mol): -2216.8719528171
Atomization enthalpy at 298.15 K (kcal/mol): -2229.912217346
Atomization free energy at 298.15 K (kcal/mol): -2047.4514254161