Molecule SMILES: CCC1=CCCC=CC1
Rotational constants A, B, C (GHz): 2.92085, 1.10857, 0.89745
Dipole moment mu (Debye): 0.1599
Isotropic polarizability alpha (Bohr^3): 93.53
HOMO energy (Hartree): -0.2255
LUMO energy (Hartree): 0.0222
HOMO-LUMO gap (Hartree): 0.2477
Electronic spatial extent r2 (Bohr^2): 1409.6919
Zero-point vibrational energy (Hartree): 0.206955
Internal energy at 0 K (Hartree): -351.17167
Internal energy at 298.15 K (Hartree): -351.162405
Enthalpy at 298.15 K (Hartree): -351.161461
Free energy at 298.15 K (Hartree): -351.205942
Heat capacity at 298.15 K (cal/mol K): 35.543
Atomization energy at 0 K (kcal/mol): -2225.7116721
Atomization energy at 298.15 K (kcal/mol): -2240.3401619081
Atomization enthalpy at 298.15 K (kcal/mol): -2253.381053946
Atomization free energy at 298.15 K (kcal/mol): -2071.4768624991