Molecule SMILES: CCC1CCC=C1
Rotational constants A, B, C (GHz): 5.91402, 1.71946, 1.42661
Dipole moment mu (Debye): 0.158
Isotropic polarizability alpha (Bohr^3): 72.92
HOMO energy (Hartree): -0.2336
LUMO energy (Hartree): 0.0293
HOMO-LUMO gap (Hartree): 0.263
Electronic spatial extent r2 (Bohr^2): 906.4304
Zero-point vibrational energy (Hartree): 0.172837
Internal energy at 0 K (Hartree): -273.804223
Internal energy at 298.15 K (Hartree): -273.79686
Enthalpy at 298.15 K (Hartree): -273.795915
Free energy at 298.15 K (Hartree): -273.835715
Heat capacity at 298.15 K (cal/mol K): 27.585
Atomization energy at 0 K (kcal/mol): -1803.174094387
Atomization energy at 298.15 K (kcal/mol): -1815.440640319
Atomization enthalpy at 298.15 K (kcal/mol): -1826.110175846
Atomization free energy at 298.15 K (kcal/mol): -1678.820008348