Molecule SMILES: CC1(CCC=CCC1)C
Rotational constants A, B, C (GHz): 2.40326, 1.35875, 1.11325
Dipole moment mu (Debye): 0.2189
Isotropic polarizability alpha (Bohr^3): 93.33
HOMO energy (Hartree): -0.2334
LUMO energy (Hartree): 0.0254
HOMO-LUMO gap (Hartree): 0.2588
Electronic spatial extent r2 (Bohr^2): 1263.447
Zero-point vibrational energy (Hartree): 0.23018
Internal energy at 0 K (Hartree): -352.378213
Internal energy at 298.15 K (Hartree): -352.368741
Enthalpy at 298.15 K (Hartree): -352.367797
Free energy at 298.15 K (Hartree): -352.411917
Heat capacity at 298.15 K (cal/mol K): 37.907
Atomization energy at 0 K (kcal/mol): -2354.9766435731
Atomization energy at 298.15 K (kcal/mol): -2371.2523445061
Atomization enthalpy at 298.15 K (kcal/mol): -2385.479228554
Atomization free energy at 298.15 K (kcal/mol): -2187.0144470881