Molecule SMILES: CCCCC1=CCCC1
Rotational constants A, B, C (GHz): 4.42624, 0.62843, 0.59617
Dipole moment mu (Debye): 0.2434
Isotropic polarizability alpha (Bohr^3): 96.82
HOMO energy (Hartree): -0.223
LUMO energy (Hartree): 0.0358
HOMO-LUMO gap (Hartree): 0.2588
Electronic spatial extent r2 (Bohr^2): 2020.37
Zero-point vibrational energy (Hartree): 0.229555
Internal energy at 0 K (Hartree): -352.386665
Internal energy at 298.15 K (Hartree): -352.376448
Enthalpy at 298.15 K (Hartree): -352.375504
Free energy at 298.15 K (Hartree): -352.422968
Heat capacity at 298.15 K (cal/mol K): 37.505
Atomization energy at 0 K (kcal/mol): -2360.280349641
Atomization energy at 298.15 K (kcal/mol): -2376.0885563691
Atomization enthalpy at 298.15 K (kcal/mol): -2390.315440417
Atomization free energy at 298.15 K (kcal/mol): -2193.9490490471