Molecule SMILES: CC1C=CCCCC=C1
Rotational constants A, B, C (GHz): 1.94013, 1.65762, 1.1815
Dipole moment mu (Debye): 0.3444
Isotropic polarizability alpha (Bohr^3): 92.7
HOMO energy (Hartree): -0.2347
LUMO energy (Hartree): 0.0221
HOMO-LUMO gap (Hartree): 0.2569
Electronic spatial extent r2 (Bohr^2): 1199.9962
Zero-point vibrational energy (Hartree): 0.207762
Internal energy at 0 K (Hartree): -351.154633
Internal energy at 298.15 K (Hartree): -351.145528
Enthalpy at 298.15 K (Hartree): -351.144584
Free energy at 298.15 K (Hartree): -351.188436
Heat capacity at 298.15 K (cal/mol K): 35.28
Atomization energy at 0 K (kcal/mol): -2215.020801267
Atomization energy at 298.15 K (kcal/mol): -2229.7496925151
Atomization enthalpy at 298.15 K (kcal/mol): -2242.790584553
Atomization free energy at 298.15 K (kcal/mol): -2060.4916899451