Molecule SMILES: CCCC1CCCC=C1
Rotational constants A, B, C (GHz): 3.96567, 0.78197, 0.69232
Dipole moment mu (Debye): 0.2145
Isotropic polarizability alpha (Bohr^3): 95.89
HOMO energy (Hartree): -0.2342
LUMO energy (Hartree): 0.03
HOMO-LUMO gap (Hartree): 0.2642
Electronic spatial extent r2 (Bohr^2): 1751.5207
Zero-point vibrational energy (Hartree): 0.230625
Internal energy at 0 K (Hartree): -352.386213
Internal energy at 298.15 K (Hartree): -352.376569
Enthalpy at 298.15 K (Hartree): -352.375625
Free energy at 298.15 K (Hartree): -352.421023
Heat capacity at 298.15 K (cal/mol K): 36.914
Atomization energy at 0 K (kcal/mol): -2359.996715573
Atomization energy at 298.15 K (kcal/mol): -2376.1644849581
Atomization enthalpy at 298.15 K (kcal/mol): -2390.391369006
Atomization free energy at 298.15 K (kcal/mol): -2192.728544042