Molecule SMILES: CCCC1CC1C1CC1
Rotational constants A, B, C (GHz): 3.31331, 0.72167, 0.6426
Dipole moment mu (Debye): 0.0951
Isotropic polarizability alpha (Bohr^3): 94.66
HOMO energy (Hartree): -0.2425
LUMO energy (Hartree): 0.0887
HOMO-LUMO gap (Hartree): 0.3311
Electronic spatial extent r2 (Bohr^2): 1882.3106
Zero-point vibrational energy (Hartree): 0.228493
Internal energy at 0 K (Hartree): -352.336377
Internal energy at 298.15 K (Hartree): -352.326069
Enthalpy at 298.15 K (Hartree): -352.325125
Free energy at 298.15 K (Hartree): -352.372728
Heat capacity at 298.15 K (cal/mol K): 38.375
Atomization energy at 0 K (kcal/mol): -2328.7241770491
Atomization energy at 298.15 K (kcal/mol): -2344.4752804581
Atomization enthalpy at 298.15 K (kcal/mol): -2358.702164506
Atomization free energy at 298.15 K (kcal/mol): -2162.4229968871