Molecule SMILES: C1CC2C1C1CC2C=C1
Rotational constants A, B, C (GHz): 2.85261, 1.81091, 1.75453
Dipole moment mu (Debye): 0.1689
Isotropic polarizability alpha (Bohr^3): 84.33
HOMO energy (Hartree): -0.2332
LUMO energy (Hartree): 0.0199
HOMO-LUMO gap (Hartree): 0.2532
Electronic spatial extent r2 (Bohr^2): 927.6395
Zero-point vibrational energy (Hartree): 0.18718
Internal energy at 0 K (Hartree): -349.949639
Internal energy at 298.15 K (Hartree): -349.943153
Enthalpy at 298.15 K (Hartree): -349.942209
Free energy at 298.15 K (Hartree): -349.980027
Heat capacity at 298.15 K (cal/mol K): 28.66
Atomization energy at 0 K (kcal/mol): -2086.727841235
Atomization energy at 298.15 K (kcal/mol): -2101.3230730661
Atomization enthalpy at 298.15 K (kcal/mol): -2113.177973094
Atomization free energy at 298.15 K (kcal/mol): -1943.4267484501