Molecule SMILES: CCC1CCCC=CC1
Rotational constants A, B, C (GHz): 2.86956, 1.05917, 0.83239
Dipole moment mu (Debye): 0.309
Isotropic polarizability alpha (Bohr^3): 94.52
HOMO energy (Hartree): -0.2326
LUMO energy (Hartree): 0.0242
HOMO-LUMO gap (Hartree): 0.2568
Electronic spatial extent r2 (Bohr^2): 1494.7816
Zero-point vibrational energy (Hartree): 0.230729
Internal energy at 0 K (Hartree): -352.378387
Internal energy at 298.15 K (Hartree): -352.368811
Enthalpy at 298.15 K (Hartree): -352.367866
Free energy at 298.15 K (Hartree): -352.412847
Heat capacity at 298.15 K (cal/mol K): 37.012
Atomization energy at 0 K (kcal/mol): -2355.085830139
Atomization energy at 298.15 K (kcal/mol): -2371.2962701361
Atomization enthalpy at 298.15 K (kcal/mol): -2385.522526675
Atomization free energy at 298.15 K (kcal/mol): -2187.5980304581