Molecule SMILES: CCC1CCC=CCC1
Rotational constants A, B, C (GHz): 2.91869, 1.04832, 0.82666
Dipole moment mu (Debye): 0.2867
Isotropic polarizability alpha (Bohr^3): 94.26
HOMO energy (Hartree): -0.2333
LUMO energy (Hartree): 0.0248
HOMO-LUMO gap (Hartree): 0.2581
Electronic spatial extent r2 (Bohr^2): 1497.0878
Zero-point vibrational energy (Hartree): 0.230717
Internal energy at 0 K (Hartree): -352.378364
Internal energy at 298.15 K (Hartree): -352.368763
Enthalpy at 298.15 K (Hartree): -352.367819
Free energy at 298.15 K (Hartree): -352.413006
Heat capacity at 298.15 K (cal/mol K): 37.024
Atomization energy at 0 K (kcal/mol): -2355.071397432
Atomization energy at 298.15 K (kcal/mol): -2371.2661497041
Atomization enthalpy at 298.15 K (kcal/mol): -2385.493033752
Atomization free energy at 298.15 K (kcal/mol): -2187.6978043891