Molecule SMILES: C1C2CCC=CCCC12
Rotational constants A, B, C (GHz): 2.22177, 1.65663, 1.09808
Dipole moment mu (Debye): 0.2052
Isotropic polarizability alpha (Bohr^3): 90.64
HOMO energy (Hartree): -0.2334
LUMO energy (Hartree): 0.0309
HOMO-LUMO gap (Hartree): 0.2644
Electronic spatial extent r2 (Bohr^2): 1192.8596
Zero-point vibrational energy (Hartree): 0.209099
Internal energy at 0 K (Hartree): -351.148959
Internal energy at 298.15 K (Hartree): -351.140666
Enthalpy at 298.15 K (Hartree): -351.139722
Free energy at 298.15 K (Hartree): -351.182095
Heat capacity at 298.15 K (cal/mol K): 33.46
Atomization energy at 0 K (kcal/mol): -2211.460315201
Atomization energy at 298.15 K (kcal/mol): -2226.6987437571
Atomization enthalpy at 298.15 K (kcal/mol): -2239.739635795
Atomization free energy at 298.15 K (kcal/mol): -2056.5126553761