Molecule SMILES: C1C2CCC3C=CCC123
Rotational constants A, B, C (GHz): 2.77594, 1.77503, 1.27934
Dipole moment mu (Debye): 0.1491
Isotropic polarizability alpha (Bohr^3): 86.62
HOMO energy (Hartree): -0.2334
LUMO energy (Hartree): 0.0304
HOMO-LUMO gap (Hartree): 0.2638
Electronic spatial extent r2 (Bohr^2): 1045.9161
Zero-point vibrational energy (Hartree): 0.18597
Internal energy at 0 K (Hartree): -349.96959
Internal energy at 298.15 K (Hartree): -349.962355
Enthalpy at 298.15 K (Hartree): -349.96141
Free energy at 298.15 K (Hartree): -350.001085
Heat capacity at 298.15 K (cal/mol K): 30.152
Atomization energy at 0 K (kcal/mol): -2099.247273294
Atomization energy at 298.15 K (kcal/mol): -2113.3725008841
Atomization enthalpy at 298.15 K (kcal/mol): -2125.226773403
Atomization free energy at 298.15 K (kcal/mol): -1956.640832972