Molecule SMILES: CCCCC1CCC=C1
Rotational constants A, B, C (GHz): 5.00253, 0.62037, 0.57579
Dipole moment mu (Debye): 0.1543
Isotropic polarizability alpha (Bohr^3): 95.89
HOMO energy (Hartree): -0.2335
LUMO energy (Hartree): 0.0293
HOMO-LUMO gap (Hartree): 0.2628
Electronic spatial extent r2 (Bohr^2): 2039.3158
Zero-point vibrational energy (Hartree): 0.229642
Internal energy at 0 K (Hartree): -352.381104
Internal energy at 298.15 K (Hartree): -352.371046
Enthalpy at 298.15 K (Hartree): -352.370102
Free energy at 298.15 K (Hartree): -352.41701
Heat capacity at 298.15 K (cal/mol K): 37.308
Atomization energy at 0 K (kcal/mol): -2356.790772092
Atomization energy at 298.15 K (kcal/mol): -2372.6987527511
Atomization enthalpy at 298.15 K (kcal/mol): -2386.925636799
Atomization free energy at 298.15 K (kcal/mol): -2190.2103504251